GENERAL INFO
| Title: | fullcapsule_CO3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1738 |
| Program: | ADF 2012 |
| Author: | Melgar, Dolores |
| Formula: | C 30 Mo 132 O 462 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Relativistic Corrections : | scalar (ZORA,SAPA) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(5D) |
ATOM INFO
Atomic coordinates [Å]
| 624 | |||
|---|---|---|---|
| fullcapsule_CO3 | |||
| Mo | 3.206800 | -1.041900 | -13.098700 |
| Mo | -3.206800 | 1.041900 | 13.098700 |
| Mo | 3.213500 | -12.179900 | 4.932700 |
| Mo | 3.206800 | 1.041900 | 13.098700 |
| Mo | -3.213500 | -12.179900 | 4.932700 |
| Mo | 3.213500 | 12.179900 | -4.932700 |
| Mo | -3.206800 | -1.041900 | -13.098700 |
| Mo | -3.213500 | 12.179900 | -4.932700 |
| Mo | 7.769300 | -7.318100 | -8.315200 |
| Mo | -7.769300 | 7.318100 | 8.315200 |
| Mo | 7.766500 | -10.689600 | -2.836100 |
| Mo | 7.769300 | 7.318100 | 8.315200 |
| Mo | -7.766500 | -10.689600 | -2.836100 |
| Mo | 7.766500 | 10.689600 | 2.836100 |
| Mo | -7.769300 | -7.318100 | -8.315200 |
| Mo | -7.766500 | 10.689600 | 2.836100 |
| Mo | 1.981900 | 2.727800 | -13.098700 |
| Mo | -1.981900 | -2.727800 | 13.098700 |
| Mo | 1.984000 | -10.487100 | 8.315200 |
| Mo | 1.981900 | -2.727800 | 13.098700 |
| Mo | -1.984000 | -10.487100 | 8.315200 |
| Mo | 1.984000 | 10.487100 | -8.315200 |
| Mo | -1.981900 | 2.727800 | -13.098700 |
| Mo | -1.984000 | 10.487100 | -8.315200 |
| Mo | 12.576800 | 0.707600 | -4.932700 |
| Mo | -12.576800 | -0.707600 | 4.932700 |
| Mo | 12.566400 | -4.083100 | 2.836100 |
| Mo | 12.576800 | -0.707600 | 4.932700 |
| Mo | -12.566400 | -4.083100 | 2.836100 |
| Mo | 12.566400 | 4.083100 | -2.836100 |
| Mo | -12.576800 | 0.707600 | -4.932700 |
| Mo | -12.566400 | 4.083100 | -2.836100 |
| Mo | 9.360700 | 5.127600 | -8.315200 |
| Mo | -9.360700 | -5.127600 | 8.315200 |
| Mo | 9.360700 | -5.127600 | 8.315200 |
| Mo | -9.360700 | 5.127600 | -8.315200 |
| Mo | 7.645000 | 2.484000 | -10.536600 |
| Mo | -7.645000 | -2.484000 | 10.536600 |
| Mo | 7.655000 | -8.308700 | 6.957200 |
| Mo | 7.645000 | -2.484000 | 10.536600 |
| Mo | -7.655000 | -8.308700 | 6.957200 |
| Mo | 7.655000 | 8.308700 | -6.957200 |
| Mo | -7.645000 | 2.484000 | -10.536600 |
| Mo | -7.655000 | 8.308700 | -6.957200 |
| Mo | 11.076800 | -2.222400 | -6.957200 |
| Mo | -11.076800 | 2.222400 | 6.957200 |
| Mo | 11.064200 | -7.224100 | 1.130400 |
| Mo | 11.076800 | 2.222400 | 6.957200 |
| Mo | -11.064200 | -7.224100 | 1.130400 |
| Mo | 11.064200 | 7.224100 | -1.130400 |
| Mo | -11.076800 | -2.222400 | -6.957200 |
| Mo | -11.064200 | 7.224100 | -1.130400 |
| Mo | 0.000000 | 5.821200 | -11.925300 |
| Mo | 0.000000 | -5.821200 | 11.925300 |
| Mo | 0.000000 | -8.038400 | 10.536600 |
| Mo | 0.000000 | 8.038400 | -10.536600 |
| Mo | 10.267600 | -4.712800 | -6.957200 |
| Mo | -10.267600 | 4.712800 | 6.957200 |
| Mo | 10.289500 | -8.290300 | -1.130400 |
| Mo | 10.267600 | 4.712800 | 6.957200 |
| Mo | -10.289500 | -8.290300 | -1.130400 |
| Mo | 10.289500 | 8.290300 | 1.130400 |
| Mo | -10.267600 | -4.712800 | -6.957200 |
| Mo | -10.289500 | 8.290300 | 1.130400 |
| Mo | 5.536300 | 1.798800 | -11.925300 |
| Mo | -5.536300 | -1.798800 | 11.925300 |
| Mo | 5.536500 | -9.847900 | 6.957200 |
| Mo | 5.536300 | -1.798800 | 11.925300 |
| Mo | -5.536500 | -9.847900 | 6.957200 |
| Mo | 5.536500 | 9.847900 | -6.957200 |
| Mo | -5.536300 | 1.798800 | -11.925300 |
| Mo | -5.536500 | 9.847900 | -6.957200 |
| O | 1.892400 | 0.614900 | -12.973900 |
| O | -1.892400 | -0.614900 | 12.973900 |
| O | 1.894000 | -11.370400 | 6.388200 |
| O | 1.892400 | -0.614900 | 12.973900 |
| O | -1.894000 | -11.370400 | 6.388200 |
| O | 1.894000 | 11.370400 | -6.388200 |
| O | -1.892400 | 0.614900 | -12.973900 |
| O | -1.894000 | 11.370400 | -6.388200 |
| O | 8.215600 | -8.085600 | -6.388200 |
| O | -8.215600 | 8.085600 | 6.388200 |
| O | 8.212800 | -9.310700 | -4.390300 |
| O | 8.215600 | 8.085600 | 6.388200 |
| O | -8.212800 | -9.310700 | -4.390300 |
| O | 8.212800 | 9.310700 | 4.390300 |
| O | -8.215600 | -8.085600 | -6.388200 |
| O | -8.212800 | 9.310700 | 4.390300 |
| O | 0.000000 | 1.989800 | -12.973900 |
| O | 0.000000 | -1.989800 | 12.973900 |
| O | 0.000000 | -10.764400 | 7.625100 |
| O | 0.000000 | 10.764400 | -7.625100 |
| O | 11.399200 | 1.712300 | -6.388200 |
| O | -11.399200 | -1.712300 | 6.388200 |
| O | 11.392900 | -4.933600 | 4.390300 |
| O | 11.399200 | -1.712300 | 6.388200 |
| O | -11.392900 | -4.933600 | 4.390300 |
| O | 11.392900 | 4.933600 | -4.390300 |
| O | -11.399200 | 1.712300 | -6.388200 |
| O | -11.392900 | 4.933600 | -4.390300 |
| O | 10.237500 | 3.326400 | -7.625100 |
| O | -10.237500 | -3.326400 | 7.625100 |
| O | 10.228600 | -5.315000 | 6.388200 |
| O | 10.237500 | -3.326400 | 7.625100 |
| O | -10.228600 | -5.315000 | 6.388200 |
| O | 10.228600 | 5.315000 | -6.388200 |
| O | -10.237500 | 3.326400 | -7.625100 |
| O | -10.228600 | 5.315000 | -6.388200 |
| O | 3.536700 | -1.149100 | -14.812700 |
| O | -3.536700 | 1.149100 | 14.812700 |
| O | 3.585300 | -13.758400 | 5.582700 |
| O | 3.536700 | 1.149100 | 14.812700 |
| O | -3.585300 | -13.758400 | 5.582700 |
| O | 3.585300 | 13.758400 | -5.582700 |
| O | -3.536700 | -1.149100 | -14.812700 |
| O | -3.585300 | 13.758400 | -5.582700 |
| O | 8.763300 | -8.288100 | -9.375900 |
| O | -8.763300 | 8.288100 | 9.375900 |
| O | 8.765500 | -12.064700 | -3.247600 |
| O | 8.763300 | 8.288100 | 9.375900 |
| O | -8.765500 | -12.064700 | -3.247600 |
| O | 8.765500 | 12.064700 | 3.247600 |
| O | -8.763300 | -8.288100 | -9.375900 |
| O | -8.765500 | 12.064700 | 3.247600 |
| O | 2.185800 | 3.008500 | -14.812700 |
| O | -2.185800 | -3.008500 | 14.812700 |
| O | 2.218000 | -11.856200 | 9.375900 |
| O | 2.185800 | -3.008500 | 14.812700 |
| O | -2.218000 | -11.856200 | 9.375900 |
| O | 2.218000 | 11.856200 | -9.375900 |
| O | -2.185800 | 3.008500 | -14.812700 |
| O | -2.218000 | 11.856200 | -9.375900 |
| O | 14.192900 | 0.841800 | -5.582700 |
| O | -14.192900 | -0.841800 | 5.582700 |
| O | 14.182900 | -4.608300 | 3.247600 |
| O | 14.192900 | -0.841800 | 5.582700 |
| O | -14.182900 | -4.608300 | 3.247600 |
| O | 14.182900 | 4.608300 | -3.247600 |
| O | -14.192900 | 0.841800 | -5.582700 |
| O | -14.182900 | 4.608300 | -3.247600 |
| O | 10.590500 | 5.773200 | -9.375900 |
| O | -10.590500 | -5.773200 | 9.375900 |
| O | 10.590500 | -5.773200 | 9.375900 |
| O | -10.590500 | 5.773200 | -9.375900 |
| O | 4.500400 | -0.000800 | -12.384300 |
| O | -4.500400 | 0.000800 | 12.384300 |
| O | 4.489900 | -11.058300 | 5.550200 |
| O | 4.500400 | 0.000800 | 12.384300 |
| O | -4.489900 | -11.058300 | 5.550200 |
| O | 4.489900 | 11.058300 | -5.550200 |
| O | -4.500400 | -0.000800 | -12.384300 |
| O | -4.489900 | 11.058300 | -5.550200 |
| O | 8.741300 | -5.850000 | -7.901400 |
| O | -8.741300 | 5.850000 | 7.901400 |
| O | 8.747500 | -9.658700 | -1.720000 |
| O | 8.741300 | 5.850000 | 7.901400 |
| O | -8.747500 | -9.658700 | -1.720000 |
| O | 8.747500 | 9.658700 | 1.720000 |
| O | -8.741300 | -5.850000 | -7.901400 |
| O | -8.747500 | 9.658700 | 1.720000 |
| O | 1.391500 | 4.279800 | -12.384300 |
| O | -1.391500 | -4.279800 | 12.384300 |
| O | 1.384600 | -9.135200 | 9.357000 |
| O | 1.391500 | -4.279800 | 12.384300 |
| O | -1.384600 | -9.135200 | 9.357000 |
| O | 1.384600 | 9.135200 | -9.357000 |
| O | -1.391500 | 4.279800 | -12.384300 |
| O | -1.384600 | 9.135200 | -9.357000 |
| O | 11.904600 | -0.853000 | -5.550200 |
| O | -11.904600 | 0.853000 | 5.550200 |
| O | 11.889100 | -5.334700 | 1.720000 |
| O | 11.904600 | 0.853000 | 5.550200 |
| O | -11.889100 | -5.334700 | 1.720000 |
| O | 11.889100 | 5.334700 | -1.720000 |
| O | -11.904600 | -0.853000 | -5.550200 |
| O | -11.889100 | 5.334700 | -1.720000 |
| O | 8.260200 | 4.139800 | -9.357000 |
| O | -8.260200 | -4.139800 | 9.357000 |
| O | 8.264900 | -6.505700 | 7.901400 |
| O | 8.260200 | -4.139800 | 9.357000 |
| O | -8.264900 | -6.505700 | 7.901400 |
| O | 8.264900 | 6.505700 | -7.901400 |
| O | -8.260200 | 4.139800 | -9.357000 |
| O | -8.264900 | 6.505700 | -7.901400 |
| O | -4.578300 | 6.301600 | -4.689500 |
| O | -1.142500 | -9.366000 | -5.801200 |
| O | -8.554500 | -3.980800 | -5.801200 |
| O | -9.217800 | -6.017000 | 0.999000 |
| O | 9.057400 | 0.000000 | 0.000000 |
| O | -1.687800 | -12.679900 | -7.861300 |
| O | -1.687800 | 12.679900 | 7.861300 |
| O | -8.571000 | 6.907300 | 0.999000 |
| C | 5.129800 | 1.666800 | -8.823300 |
| O | 2.775300 | 3.819800 | 7.746800 |
| O | -1.142500 | 9.366000 | 5.801200 |
| C | -5.129800 | -1.666800 | 8.823300 |
| O | -2.798900 | -8.614100 | 0.000000 |
| O | 0.000000 | 4.778100 | -9.991800 |
| O | 0.000000 | -4.778100 | 9.991800 |
| O | 0.000000 | -6.713900 | 8.784100 |
| O | 0.000000 | 6.713900 | -8.784100 |
| O | -2.775300 | -3.819800 | -7.746800 |
| O | -2.798900 | 8.614100 | 0.000000 |
| O | 7.407900 | -2.407000 | -4.689500 |
| O | -7.407900 | 2.407000 | 4.689500 |
| O | 8.554500 | 3.980800 | 5.801200 |
| O | 9.260600 | -1.807700 | -5.801200 |
| O | 1.471100 | 6.872200 | -11.145900 |
| O | 9.217800 | 6.017000 | -0.999000 |
| O | -1.471100 | -6.872200 | 11.145900 |
| O | -9.217800 | 6.017000 | -0.999000 |
| O | -8.571000 | -6.907300 | -0.999000 |
| O | 1.471100 | -6.872200 | 11.145900 |
| O | -1.471100 | 6.872200 | -11.145900 |
| C | 0.000000 | -5.393800 | 8.823300 |
| O | 7.327600 | -5.323800 | 0.000000 |
| O | 1.687800 | -12.679900 | -7.861300 |
| C | 5.187300 | -7.139800 | 5.418800 |
| O | 7.407900 | 2.407000 | 4.689500 |
| C | 0.000000 | 5.393800 | -8.823300 |
| O | 9.115900 | 1.506100 | -9.357000 |
| O | -9.115900 | -1.506100 | 9.357000 |
| O | 9.129600 | -7.687400 | 5.550200 |
| O | 9.115900 | -1.506100 | 9.357000 |
| O | -9.129600 | -7.687400 | 5.550200 |
| O | 9.129600 | 7.687400 | -5.550200 |
| O | -9.115900 | 1.506100 | -9.357000 |
| O | -9.129600 | 7.687400 | -5.550200 |
| O | 10.510400 | -0.405200 | -7.901400 |
| O | -10.510400 | 0.405200 | 7.901400 |
| O | 10.514400 | -7.258600 | 3.177700 |
| O | 10.510400 | 0.405200 | 7.901400 |
| O | -10.514400 | -7.258600 | 3.177700 |
| O | 10.514400 | 7.258600 | -3.177700 |
| O | -10.510400 | -0.405200 | -7.901400 |
| O | -10.514400 | 7.258600 | -3.177700 |
| O | 10.132400 | -6.307300 | -5.550200 |
| O | -10.132400 | 6.307300 | 5.550200 |
| O | 10.152500 | -7.756800 | -3.177700 |
| O | 10.132400 | 6.307300 | 5.550200 |
| O | -10.152500 | -7.756800 | -3.177700 |
| O | 10.152500 | 7.756800 | 3.177700 |
| O | -10.132400 | -6.307300 | -5.550200 |
| O | -10.152500 | 7.756800 | 3.177700 |
| O | 3.640400 | 2.645900 | -12.384300 |
| O | -3.640400 | -2.645900 | 12.384300 |
| O | 3.633300 | -9.870800 | 7.901400 |
| O | 3.640400 | -2.645900 | 12.384300 |
| O | -3.633300 | -9.870800 | 7.901400 |
| O | 3.633300 | 9.870800 | -7.901400 |
| O | -3.640400 | 2.645900 | -12.384300 |
| O | -3.633300 | 9.870800 | -7.901400 |
| O | 6.091400 | 1.979200 | -13.583000 |
| O | -6.091400 | -1.979200 | 13.583000 |
| O | 6.087600 | -11.250300 | 7.861300 |
| O | 6.091400 | -1.979200 | 13.583000 |
| O | -6.087600 | -11.250300 | 7.861300 |
| O | 6.087600 | 11.250300 | -7.861300 |
| O | -6.091400 | 1.979200 | -13.583000 |
| O | -6.087600 | 11.250300 | -7.861300 |
| O | 11.537800 | -5.523500 | -7.861300 |
| O | -11.537800 | 5.523500 | 7.861300 |
| O | 11.566700 | -9.454200 | -1.442300 |
| O | 11.537800 | 5.523500 | 7.861300 |
| O | -11.566700 | -9.454200 | -1.442300 |
| O | 11.566700 | 9.454200 | 1.442300 |
| O | -11.537800 | -5.523500 | -7.861300 |
| O | -11.566700 | 9.454200 | 1.442300 |
| O | 0.000000 | 6.404900 | -13.583000 |
| O | 0.000000 | -6.404900 | 13.583000 |
| O | 0.000000 | -9.252400 | 11.806200 |
| O | 0.000000 | 9.252400 | -11.806200 |
| O | 12.580900 | -2.313100 | -7.861300 |
| O | -12.580900 | 2.313100 | 7.861300 |
| O | 12.565800 | -8.079000 | 1.442300 |
| O | 12.580900 | 2.313100 | 7.861300 |
| O | -12.565800 | -8.079000 | 1.442300 |
| O | 12.565800 | 8.079000 | -1.442300 |
| O | -12.580900 | -2.313100 | -7.861300 |
| O | -12.565800 | 8.079000 | -1.442300 |
| O | 8.799500 | 2.859100 | -11.806200 |
| O | -8.799500 | -2.859100 | 11.806200 |
| O | 8.818500 | -9.266200 | 7.861300 |
| O | 8.799500 | -2.859100 | 11.806200 |
| O | -8.818500 | -9.266200 | 7.861300 |
| O | 8.818500 | 9.266200 | -7.861300 |
| O | -8.799500 | 2.859100 | -11.806200 |
| O | -8.818500 | 9.266200 | -7.861300 |
| O | 2.808500 | -3.865600 | -9.991800 |
| O | -2.808500 | 3.865600 | 9.991800 |
| O | 2.874100 | -10.626000 | 0.999000 |
| O | 2.808500 | 3.865600 | 9.991800 |
| O | -2.874100 | -10.626000 | 0.999000 |
| O | 2.874100 | 10.626000 | -0.999000 |
| O | -2.808500 | -3.865600 | -9.991800 |
| O | -2.874100 | 10.626000 | -0.999000 |
| O | 3.946300 | -5.431600 | -8.784100 |
| O | -3.946300 | 5.431600 | 8.784100 |
| O | 3.920600 | -10.286000 | -0.999000 |
| O | 3.946300 | 5.431600 | 8.784100 |
| O | -3.920600 | -10.286000 | -0.999000 |
| O | 3.920600 | 10.286000 | 0.999000 |
| O | -3.946300 | -5.431600 | -8.784100 |
| O | -3.920600 | 10.286000 | 0.999000 |
| O | 4.544300 | 1.476500 | -9.991800 |
| O | -4.544300 | -1.476500 | 9.991800 |
| O | 4.580900 | -8.248700 | 5.801200 |
| O | 4.544300 | -1.476500 | 9.991800 |
| O | -4.580900 | -8.248700 | 5.801200 |
| O | 4.580900 | 8.248700 | -5.801200 |
| O | -4.544300 | 1.476500 | -9.991800 |
| O | -4.580900 | 8.248700 | -5.801200 |
| O | 10.994100 | 0.550200 | -0.999000 |
| O | -10.994100 | -0.550200 | 0.999000 |
| O | 10.994100 | -0.550200 | 0.999000 |
| O | -10.994100 | 0.550200 | -0.999000 |
| O | 6.385300 | 2.074700 | -8.784100 |
| O | -6.385300 | -2.074700 | 8.784100 |
| O | 6.429400 | -6.905700 | 5.801200 |
| O | 6.385300 | -2.074700 | 8.784100 |
| O | -6.429400 | -6.905700 | 5.801200 |
| O | 6.429400 | 6.905700 | -5.801200 |
| O | -6.385300 | 2.074700 | -8.784100 |
| O | -6.429400 | 6.905700 | -5.801200 |
| C | 8.393300 | -2.727200 | -5.418800 |
| C | -8.393300 | 2.727200 | 5.418800 |
| C | 8.355800 | -6.070900 | 0.000000 |
| C | 8.393300 | 2.727200 | 5.418800 |
| C | -8.355800 | -6.070900 | 0.000000 |
| C | 8.355800 | 6.070900 | 0.000000 |
| C | -8.393300 | -2.727200 | -5.418800 |
| C | -8.355800 | 6.070900 | 0.000000 |
| C | 3.170400 | -4.363700 | -8.823300 |
| C | -3.170400 | 4.363700 | 8.823300 |
| C | 3.191600 | -9.822800 | 0.000000 |
| C | 3.170400 | 4.363700 | 8.823300 |
| C | -3.191600 | -9.822800 | 0.000000 |
| C | 3.191600 | 9.822800 | 0.000000 |
| C | -3.170400 | -4.363700 | -8.823300 |
| C | -3.191600 | 9.822800 | 0.000000 |
| C | 0.000000 | -8.825200 | -5.418800 |
| C | 0.000000 | 8.825200 | 5.418800 |
| Mo | 9.758900 | -7.964900 | -4.932700 |
| Mo | 9.758900 | 7.964900 | 4.932700 |
| Mo | -9.758900 | -7.964900 | -4.932700 |
| Mo | -9.758900 | 7.964900 | 4.932700 |
| Mo | 10.586900 | 1.353800 | -8.315200 |
| Mo | -10.586900 | -1.353800 | 8.315200 |
| Mo | 10.590700 | -6.820000 | 4.932700 |
| Mo | 10.586900 | -1.353800 | 8.315200 |
| Mo | -10.590700 | -6.820000 | 4.932700 |
| Mo | 10.590700 | 6.820000 | -4.932700 |
| Mo | -10.586900 | 1.353800 | -8.315200 |
| Mo | -10.590700 | 6.820000 | -4.932700 |
| Mo | 0.000000 | 0.000000 | -13.400700 |
| Mo | 0.000000 | 0.000000 | 13.400700 |
| Mo | 0.000000 | -12.024100 | 6.024300 |
| Mo | 0.000000 | 12.024100 | -6.024300 |
| Mo | 7.067600 | -9.727700 | -6.024300 |
| Mo | 7.067600 | 9.727700 | 6.024300 |
| Mo | -7.067600 | -9.727700 | -6.024300 |
| Mo | -7.067600 | 9.727700 | 6.024300 |
| Mo | 11.435600 | 3.715600 | -6.024300 |
| Mo | -11.435600 | -3.715600 | 6.024300 |
| Mo | 11.435600 | -3.715600 | 6.024300 |
| Mo | -11.435600 | 3.715600 | -6.024300 |
| Mo | 4.559100 | -9.650400 | -8.315200 |
| Mo | -4.559100 | 9.650400 | 8.315200 |
| Mo | 4.559400 | -11.742600 | -4.932700 |
| Mo | 4.559100 | 9.650400 | 8.315200 |
| Mo | -4.559400 | -11.742600 | -4.932700 |
| Mo | 4.559400 | 11.742600 | 4.932700 |
| Mo | -4.559100 | -9.650400 | -8.315200 |
| Mo | -4.559400 | 11.742600 | 4.932700 |
| Mo | 0.000000 | -3.371800 | -13.098700 |
| Mo | 0.000000 | 3.371800 | 13.098700 |
| Mo | 0.000000 | -13.213100 | 2.836100 |
| Mo | 0.000000 | 13.213100 | -2.836100 |
| Mo | 3.421600 | -4.709400 | -11.925300 |
| Mo | -3.421600 | 4.709400 | 11.925300 |
| Mo | 3.451500 | -12.755000 | 1.130400 |
| Mo | 3.421600 | 4.709400 | 11.925300 |
| Mo | -3.451500 | -12.755000 | 1.130400 |
| Mo | 3.451500 | 12.755000 | -1.130400 |
| Mo | -3.421600 | -4.709400 | -11.925300 |
| Mo | -3.451500 | 12.755000 | -1.130400 |
| Mo | 4.724900 | -6.503200 | -10.536600 |
| Mo | -4.724900 | 6.503200 | 10.536600 |
| Mo | 4.704900 | -12.347800 | -1.130400 |
| Mo | 4.724900 | 6.503200 | 10.536600 |
| Mo | -4.704900 | -12.347800 | -1.130400 |
| Mo | 4.704900 | 12.347800 | 1.130400 |
| Mo | -4.724900 | -6.503200 | -10.536600 |
| Mo | -4.704900 | 12.347800 | 1.130400 |
| Mo | 13.197300 | 0.658900 | -1.130400 |
| Mo | -13.197300 | -0.658900 | 1.130400 |
| Mo | 13.197300 | -0.658900 | 1.130400 |
| Mo | -13.197300 | 0.658900 | -1.130400 |
| Mo | 1.309300 | -11.221400 | -6.957200 |
| Mo | 1.309300 | 11.221400 | 6.957200 |
| Mo | -1.309300 | -11.221400 | -6.957200 |
| Mo | -1.309300 | 11.221400 | 6.957200 |
| O | 10.987500 | -9.023400 | -5.582700 |
| O | 10.987500 | 9.023400 | 5.582700 |
| O | -10.987500 | -9.023400 | -5.582700 |
| O | -10.987500 | 9.023400 | 5.582700 |
| O | 11.961300 | 1.554300 | -9.375900 |
| O | -11.961300 | -1.554300 | 9.375900 |
| O | 11.977100 | -7.661400 | 5.582700 |
| O | 11.961300 | -1.554300 | 9.375900 |
| O | -11.977100 | -7.661400 | 5.582700 |
| O | 11.977100 | 7.661400 | -5.582700 |
| O | -11.961300 | 1.554300 | -9.375900 |
| O | -11.977100 | 7.661400 | -5.582700 |
| O | 0.000000 | -4.721600 | 7.746800 |
| O | -7.327600 | -5.323800 | 0.000000 |
| O | 0.000000 | 4.721600 | -7.746800 |
| O | 4.490500 | -1.459000 | 7.746800 |
| O | 7.327600 | 5.323800 | 0.000000 |
| C | 5.129800 | -1.666800 | 8.823300 |
| C | -5.187300 | -7.139800 | 5.418800 |
| O | 2.798900 | 8.614100 | 0.000000 |
| O | 1.687800 | 12.679900 | 7.861300 |
| O | -9.260600 | 1.807700 | 5.801200 |
| C | 5.187300 | 7.139800 | -5.418800 |
| O | -9.057400 | 0.000000 | 0.000000 |
| O | 2.849200 | -6.424500 | -11.145900 |
| O | -2.849200 | 6.424500 | 11.145900 |
| O | 2.840400 | -12.841500 | -0.744000 |
| O | 2.849200 | 6.424500 | 11.145900 |
| O | -2.840400 | -12.841500 | -0.744000 |
| O | 2.840400 | 12.841500 | 0.744000 |
| O | -2.849200 | -6.424500 | -11.145900 |
| O | -2.840400 | 12.841500 | 0.744000 |
| O | 0.000000 | -10.362900 | -8.154900 |
| O | 0.000000 | 10.362900 | 8.154900 |
| O | 0.000000 | -11.911700 | -5.654500 |
| O | 0.000000 | 11.911700 | 5.654500 |
| O | 5.229600 | -4.695000 | -11.145900 |
| O | -5.229600 | 4.695000 | 11.145900 |
| O | 5.250100 | -12.058500 | 0.744000 |
| O | 5.229600 | 4.695000 | 11.145900 |
| O | -5.250100 | -12.058500 | 0.744000 |
| O | 5.250100 | 12.058500 | -0.744000 |
| O | -5.229600 | -4.695000 | -11.145900 |
| O | -5.250100 | 12.058500 | -0.744000 |
| O | 11.328700 | -3.680900 | -5.654500 |
| O | -11.328700 | 3.680900 | 5.654500 |
| O | 11.335200 | -6.669600 | -0.744000 |
| O | 11.328700 | 3.680900 | 5.654500 |
| O | -11.335200 | -6.669600 | -0.744000 |
| O | 11.335200 | 6.669600 | 0.744000 |
| O | -11.328700 | -3.680900 | -5.654500 |
| O | -11.335200 | 6.669600 | 0.744000 |
| O | 9.855700 | -3.202300 | -8.154900 |
| O | -9.855700 | 3.202300 | 8.154900 |
| O | 9.845900 | -8.719400 | 0.744000 |
| O | 9.855700 | 3.202300 | 8.154900 |
| O | -9.845900 | -8.719400 | 0.744000 |
| O | 9.845900 | 8.719400 | -0.744000 |
| O | -9.855700 | -3.202300 | -8.154900 |
| O | -9.845900 | 8.719400 | -0.744000 |
| O | 1.169600 | -1.609800 | -12.973900 |
| O | -1.169600 | 1.609800 | 12.973900 |
| O | 1.171600 | -12.359800 | 4.390300 |
| O | 1.169600 | 1.609800 | 12.973900 |
| O | -1.171600 | -12.359800 | 4.390300 |
| O | 1.171600 | 12.359800 | -4.390300 |
| O | -1.169600 | -1.609800 | -12.973900 |
| O | -1.171600 | 12.359800 | -4.390300 |
| O | 6.327100 | -8.708600 | -7.625100 |
| O | -6.327100 | 8.708600 | 7.625100 |
| O | 6.317100 | -10.688000 | -4.390300 |
| O | 6.327100 | 8.708600 | 7.625100 |
| O | -6.317100 | -10.688000 | -4.390300 |
| O | 6.317100 | 10.688000 | 4.390300 |
| O | -6.327100 | -8.708600 | -7.625100 |
| O | -6.317100 | 10.688000 | 4.390300 |
| O | 12.117000 | 2.705200 | -4.390300 |
| O | -12.117000 | -2.705200 | 4.390300 |
| O | 12.117000 | -2.705200 | 4.390300 |
| O | -12.117000 | 2.705200 | -4.390300 |
| O | 12.772800 | 0.307900 | -3.177700 |
| O | -12.772800 | -0.307900 | 3.177700 |
| O | 12.754100 | -2.672300 | 1.720000 |
| O | 12.772800 | -0.307900 | 3.177700 |
| O | -12.754100 | -2.672300 | 1.720000 |
| O | 12.754100 | 2.672300 | -1.720000 |
| O | -12.772800 | 0.307900 | -3.177700 |
| O | -12.754100 | 2.672300 | -1.720000 |
| O | 6.489700 | -6.576700 | -9.357000 |
| O | -6.489700 | 6.576700 | 9.357000 |
| O | 6.482800 | -11.304100 | -1.720000 |
| O | 6.489700 | 6.576700 | 9.357000 |
| O | -6.482800 | -11.304100 | -1.720000 |
| O | 6.482800 | 11.304100 | 1.720000 |
| O | -6.489700 | -6.576700 | -9.357000 |
| O | -6.482800 | 11.304100 | 1.720000 |
| O | 3.641400 | -2.644600 | -12.384300 |
| O | -3.641400 | 2.644600 | 12.384300 |
| O | 3.654200 | -12.242800 | 3.177700 |
| O | 3.641400 | 2.644600 | 12.384300 |
| O | -3.654200 | -12.242800 | 3.177700 |
| O | 3.654200 | 12.242800 | -3.177700 |
| O | -3.641400 | -2.644600 | -12.384300 |
| O | -3.654200 | 12.242800 | -3.177700 |
| O | 6.990500 | 0.724500 | -11.145900 |
| O | -6.990500 | -0.724500 | 11.145900 |
| O | 7.001500 | -9.636800 | 5.654500 |
| O | 6.990500 | -0.724500 | 11.145900 |
| O | -7.001500 | -9.636800 | 5.654500 |
| O | 7.001500 | 9.636800 | -5.654500 |
| O | -6.990500 | 0.724500 | -11.145900 |
| O | -7.001500 | 9.636800 | -5.654500 |
| O | 13.090700 | -1.266900 | -0.744000 |
| O | 13.090700 | 1.266900 | 0.744000 |
| O | -13.090700 | -1.266900 | -0.744000 |
| O | -13.090700 | 1.266900 | 0.744000 |
| O | 6.081300 | 3.522800 | -11.145900 |
| O | -6.081300 | -3.522800 | 11.145900 |
| O | 6.091200 | -8.383800 | 8.154900 |
| O | 6.081300 | -3.522800 | 11.145900 |
| O | -6.091200 | -8.383800 | 8.154900 |
| O | 6.091200 | 8.383800 | -8.154900 |
| O | -6.081300 | 3.522800 | -11.145900 |
| O | -6.091200 | 8.383800 | -8.154900 |
| O | -4.578300 | -6.301600 | 4.689500 |
| O | -7.407900 | -2.407000 | -4.689500 |
| C | -5.129800 | 1.666800 | -8.823300 |
| C | -5.187300 | 7.139800 | -5.418800 |
| C | 10.328400 | 0.000000 | 0.000000 |
| O | 9.217800 | -6.017000 | 0.999000 |
| O | -7.327600 | 5.323800 | 0.000000 |
| O | 4.578300 | 6.301600 | -4.689500 |
| O | 2.775300 | -3.819800 | -7.746800 |
| O | 0.000000 | -7.789100 | -4.689500 |
| O | -4.490500 | 1.459000 | -7.746800 |
| C | -10.328400 | 0.000000 | 0.000000 |
| O | 0.000000 | 0.000000 | -15.119200 |
| O | 0.000000 | 0.000000 | 15.119200 |
| O | 0.000000 | -13.565300 | 6.783800 |
| O | 0.000000 | 13.565300 | -6.783800 |
| O | 7.973500 | -10.974500 | -6.783800 |
| O | 7.973500 | 10.974500 | 6.783800 |
| O | -7.973500 | -10.974500 | -6.783800 |
| O | -7.973500 | 10.974500 | 6.783800 |
| O | 12.901300 | 4.191900 | -6.783800 |
| O | -12.901300 | -4.191900 | 6.783800 |
| O | 12.901300 | -4.191900 | 6.783800 |
| O | -12.901300 | 4.191900 | -6.783800 |
| O | 5.151100 | -10.312100 | -6.388200 |
| O | 5.151100 | 10.312100 | 6.388200 |
| O | -5.151100 | -10.312100 | -6.388200 |
| O | -5.151100 | 10.312100 | 6.388200 |
| O | 4.249400 | -8.204400 | -9.357000 |
| O | -4.249400 | 8.204400 | 9.357000 |
| O | 4.239800 | -12.052500 | -3.177700 |
| O | 4.249400 | 8.204400 | 9.357000 |
| O | -4.239800 | -12.052500 | -3.177700 |
| O | 4.239800 | 12.052500 | 3.177700 |
| O | -4.249400 | -8.204400 | -9.357000 |
| O | -4.239800 | 12.052500 | 3.177700 |
| O | 1.389900 | -4.280400 | -12.384300 |
| O | -1.389900 | 4.280400 | 12.384300 |
| O | 1.399700 | -12.955700 | 1.720000 |
| O | 1.389900 | 4.280400 | 12.384300 |
| O | -1.399700 | -12.955700 | 1.720000 |
| O | 1.399700 | 12.955700 | -1.720000 |
| O | -1.389900 | -4.280400 | -12.384300 |
| O | -1.399700 | 12.955700 | -1.720000 |
| O | 5.174500 | -10.895600 | -9.375900 |
| O | -5.174500 | 10.895600 | 9.375900 |
| O | 5.186400 | -13.238100 | -5.582700 |
| O | 5.174500 | 10.895600 | 9.375900 |
| O | -5.186400 | -13.238100 | -5.582700 |
| O | 5.186400 | 13.238100 | 5.582700 |
| O | -5.174500 | -10.895600 | -9.375900 |
| O | -5.186400 | 13.238100 | 5.582700 |
| O | 0.000000 | -3.718700 | -14.812700 |
| O | 0.000000 | 3.718700 | 14.812700 |
| O | 0.000000 | -14.912800 | 3.247600 |
| O | 0.000000 | 14.912800 | -3.247600 |
| O | 2.862500 | -10.121200 | -7.901400 |
| O | -2.862500 | 10.121200 | 7.901400 |
| O | 2.867500 | -11.585500 | -5.550200 |
| O | 2.862500 | 10.121200 | 7.901400 |
| O | -2.867500 | -11.585500 | -5.550200 |
| O | 2.867500 | 11.585500 | 5.550200 |
| O | -2.862500 | -10.121200 | -7.901400 |
| O | -2.867500 | 11.585500 | 5.550200 |
| O | 4.490500 | 1.459000 | -7.746800 |
| O | 0.000000 | 7.789100 | 4.689500 |
| O | 8.554500 | -3.980800 | -5.801200 |
| O | -2.775300 | 3.819800 | 7.746800 |
| O | -4.490500 | -1.459000 | 7.746800 |
| O | -9.260600 | -1.807700 | -5.801200 |
| O | 4.578300 | -6.301600 | 4.689500 |
| O | 9.260600 | 1.807700 | 5.801200 |
| O | -8.554500 | 3.980800 | 5.801200 |
| O | 2.798900 | -8.614100 | 0.000000 |
| O | 8.571000 | -6.907300 | -0.999000 |
| O | 8.571000 | 6.907300 | 0.999000 |
| O | 3.764700 | -5.181700 | -13.583000 |
| O | -3.764700 | 5.181700 | 13.583000 |
| O | 3.800600 | -14.447400 | 1.442300 |
| O | 3.764700 | 5.181700 | 13.583000 |
| O | -3.800600 | -14.447400 | 1.442300 |
| O | 3.800600 | 14.447400 | -1.442300 |
| O | -3.764700 | -5.181700 | -13.583000 |
| O | -3.800600 | 14.447400 | -1.442300 |
| O | 5.438400 | -7.485300 | -11.806200 |
| O | -5.438400 | 7.485300 | 11.806200 |
| O | 5.417200 | -13.922100 | -1.442300 |
| O | 5.438400 | 7.485300 | 11.806200 |
| O | -5.417200 | -13.922100 | -1.442300 |
| O | 5.417200 | 13.922100 | 1.442300 |
| O | -5.438400 | -7.485300 | -11.806200 |
| O | -5.417200 | 13.922100 | 1.442300 |
| O | 14.914700 | 0.849900 | -1.442300 |
| O | -14.914700 | -0.849900 | 1.442300 |
| O | 14.914700 | -0.849900 | 1.442300 |
| O | -14.914700 | 0.849900 | -1.442300 |
| O | 1.142500 | -9.366000 | -5.801200 |
| O | 1.142500 | 9.366000 | 5.801200 |
MOLECULAR INFO
| Charge: | -72 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-10 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | 232.7922 | eV |
| Kinetic Energy | 551.5779 | eV |
| Coulomb (Steric+OrbInt) Energy | -453.5353 | eV |
| XC Energy | -181.7573 | eV |
| Solvation | -2554.7997 | eV |
| Total Bonding Energy | -2405.7222 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.06354138176490 |
| Orthogonalized Fragments: | 0.06493703651579 |
| SCF: | 0.05977811591203 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 49.47151787 | 0.00000000 | 0.00000000 | 49.47151778 | 0.00000000 | -98.94303565 |
Timing
| Factor | |
|---|---|
| Cpu | 29063.48 |
| System | 29894.73 |
| Elapsed | 62043.31 |
Input file
Report data
This HTML file
