GENERAL INFO
| Title: | 6e_reduced |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23767 |
| Program: | ADF 2019 |
| Author: | Petrus, Enric |
| Formula: | H120Fe30Mo84O352P |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
ATOM INFO
Atomic coordinates [Å]
| 587 | |||
|---|---|---|---|
| 6e_reduced | |||
| O | 1.513400 | 3.413900 | -1.513500 |
| O | -0.196400 | -3.762600 | 3.762600 |
| O | 0.196400 | -3.762600 | -3.762600 |
| O | -0.196400 | 3.762600 | -3.762600 |
| O | 0.196400 | 3.762600 | 3.762600 |
| O | 3.762600 | -3.762600 | -0.196400 |
| O | 3.762600 | 3.762600 | 0.196400 |
| O | -3.762600 | 3.762600 | -0.196400 |
| O | -3.762600 | -3.762600 | 0.196400 |
| O | -3.762600 | 0.196400 | -3.762600 |
| O | -3.762600 | -0.196400 | 3.762600 |
| O | 3.762600 | 0.196400 | 3.762600 |
| O | 3.762600 | -0.196400 | -3.762600 |
| P | 0.000000 | 0.000000 | 0.000000 |
| Mo | 0.100000 | -2.561200 | 2.561200 |
| Mo | -0.100000 | -2.561200 | -2.561200 |
| Mo | 0.100000 | 2.561200 | -2.561200 |
| Mo | -0.100000 | 2.561200 | 2.561200 |
| Mo | 2.561200 | -2.561200 | 0.100000 |
| Mo | 2.561200 | 2.561200 | -0.100000 |
| Mo | -2.561200 | 2.561200 | 0.100000 |
| Mo | -2.561200 | -2.561200 | -0.100000 |
| Mo | -2.561200 | -0.100000 | -2.561200 |
| Mo | -2.561200 | 0.100000 | 2.561200 |
| Mo | 2.561200 | -0.100000 | 2.561200 |
| Mo | 2.561200 | 0.100000 | -2.561200 |
| O | 0.901200 | -0.901200 | 0.901200 |
| O | -0.901200 | -0.901200 | -0.901200 |
| O | 0.901200 | 0.901200 | -0.901200 |
| O | -0.901200 | 0.901200 | 0.901200 |
| O | -3.044200 | -1.179800 | 1.179700 |
| O | 3.044200 | -1.179700 | -1.179700 |
| O | -3.044200 | 1.179700 | -1.179700 |
| O | 3.044200 | 1.179800 | 1.179700 |
| O | 1.179700 | -1.179700 | -3.044200 |
| O | 1.179700 | 1.179700 | 3.044200 |
| O | -1.179700 | 1.179700 | -3.044200 |
| O | -1.179700 | -1.179700 | 3.044200 |
| O | -1.179800 | 3.044200 | -1.179700 |
| O | -1.179700 | -3.044200 | 1.179700 |
| O | 1.179700 | 3.044200 | 1.179700 |
| O | 1.179800 | -3.044200 | -1.179700 |
| O | 3.413900 | -1.513400 | 1.513500 |
| O | -3.413800 | -1.513500 | -1.513500 |
| O | 3.413800 | 1.513500 | -1.513500 |
| O | -3.413900 | 1.513400 | 1.513500 |
| O | 1.513500 | -1.513400 | 3.413900 |
| O | 1.513400 | 1.513500 | -3.413900 |
| O | -1.513500 | 1.513400 | 3.413900 |
| O | -1.513400 | -1.513500 | -3.413900 |
| O | -1.513400 | -3.413900 | -1.513500 |
| O | -1.513500 | 3.413800 | 1.513500 |
| O | 1.513500 | -3.413800 | 1.513500 |
| O | 10.159600 | 1.941600 | -2.884300 |
| O | -8.733900 | -8.163300 | 3.611900 |
| O | 3.108700 | -12.172800 | 2.258500 |
| O | 0.021400 | -9.743100 | -4.479500 |
| O | 0.000000 | 0.000000 | -12.581200 |
| O | 7.395100 | 0.000100 | -10.178400 |
| O | 0.000000 | 0.000000 | 12.581200 |
| O | 3.412500 | -5.523500 | -10.502600 |
| O | 0.736200 | -8.163200 | -9.422600 |
| O | 4.943000 | -8.163200 | -8.055700 |
| O | -0.736200 | 8.163200 | 9.422600 |
| O | 3.840500 | -1.891400 | -11.819700 |
| Mo | -7.930500 | 7.009600 | 1.979000 |
| Mo | -8.682000 | -1.592200 | 6.307900 |
| Mo | -3.316300 | 1.592100 | 10.206400 |
| Mo | -4.332800 | 7.009600 | -6.930800 |
| Mo | -9.794900 | 3.704600 | 3.214700 |
| Mo | -2.943000 | 4.755800 | 9.057500 |
| Mo | -0.000100 | 10.875600 | 0.000000 |
| Mo | -9.794900 | 3.704600 | -3.214700 |
| Mo | -6.084100 | 3.704600 | -8.322100 |
| Mo | -2.943000 | 4.755800 | -9.057500 |
| Mo | -0.030500 | -3.704700 | 10.308900 |
| Mo | -6.084100 | 3.704600 | 8.322100 |
| Mo | -10.731600 | 1.592100 | 0.000000 |
| Mo | -9.523600 | 4.755700 | 0.000000 |
| Mo | -2.738300 | 10.512800 | 1.989400 |
| Mo | -7.930500 | 7.009600 | -1.979000 |
| Mo | -0.568600 | 7.009700 | -8.153800 |
| Mo | 1.045800 | 10.512800 | -3.218900 |
| Mo | -4.332800 | 7.009600 | 6.930800 |
| Mo | -2.738300 | 10.512800 | -1.989400 |
| Fe | -5.418000 | 8.894300 | 0.000000 |
| Fe | -7.212200 | 5.391400 | -5.240000 |
| Fe | -9.968900 | -0.000100 | 3.239100 |
| Fe | -2.754800 | -5.391500 | 8.478500 |
| Fe | -1.674300 | 8.894400 | -5.152700 |
| Fe | -1.674300 | 8.894400 | 5.152700 |
| Fe | -7.212200 | 5.391400 | 5.240000 |
| Fe | -6.161100 | -0.000100 | 8.480100 |
| Fe | -9.968900 | -0.000100 | -3.239100 |
| O | 4.943000 | -8.163200 | 8.055700 |
| O | -7.355700 | 6.536800 | -3.636300 |
| O | -6.524000 | 1.941500 | 8.305100 |
| O | -7.587200 | -0.462200 | 7.222000 |
| O | -8.647600 | 6.631700 | -6.282800 |
| O | -3.299700 | 7.931800 | -5.743200 |
| O | -2.546100 | 6.330100 | 7.836100 |
| O | -3.108700 | 12.172800 | 2.258500 |
| O | 3.412500 | -5.523500 | 10.502600 |
| O | -10.054500 | -1.891500 | 7.305000 |
| O | -7.355700 | 6.536800 | 3.636300 |
| O | -5.731400 | 6.536800 | 5.871900 |
| O | -3.299700 | 7.931800 | 5.743200 |
| O | -4.267000 | 9.743000 | 1.364000 |
| O | -6.481800 | 7.931700 | 1.363400 |
| O | -10.383200 | 0.462000 | 1.383100 |
| O | -10.383200 | 0.462000 | -1.383100 |
| O | -0.021400 | 9.743100 | -4.479500 |
| O | -4.562900 | 5.122000 | 7.873800 |
| O | -4.171300 | 3.126900 | 9.036900 |
| O | -9.213100 | -0.462200 | 4.984200 |
| O | 7.093800 | 4.381900 | -9.534900 |
| O | -8.686400 | -3.127000 | -4.859200 |
| O | -6.991800 | 4.303300 | 6.857800 |
| O | -8.682700 | 4.303300 | 4.530400 |
| O | -9.914700 | 1.941400 | 3.638200 |
| O | 7.305600 | 3.127000 | -6.759700 |
| O | -6.481800 | 7.931700 | -1.363400 |
| O | -6.134000 | -8.163300 | -7.190400 |
| O | -0.134600 | 4.381800 | -11.883500 |
| O | -4.267000 | 9.743000 | -1.364000 |
| O | -0.936700 | 5.122000 | -9.052000 |
| O | -4.171300 | 3.126900 | -9.036900 |
| O | 11.965400 | 0.000100 | -3.887800 |
| O | 9.883700 | -3.126800 | 1.174600 |
| O | -4.562900 | 5.122000 | -7.873800 |
| O | -0.706300 | 7.931800 | -6.585800 |
| O | 1.185300 | 6.536900 | -8.119300 |
| O | -2.615900 | 9.743100 | -3.636600 |
| O | -2.546100 | 6.330100 | -7.836100 |
| O | -1.937200 | 3.126900 | -9.762900 |
| O | -5.731400 | 6.536800 | -5.871900 |
| O | -6.991800 | 4.303300 | -6.857800 |
| O | -8.682700 | 4.303300 | -4.530400 |
| O | -9.914700 | 1.941400 | -3.638200 |
| O | -0.396300 | -1.941500 | 10.553700 |
| O | -7.093800 | -4.381900 | 9.534900 |
| O | -0.616900 | 10.449700 | -1.898400 |
| O | -1.996200 | 10.449600 | 0.000000 |
| O | -0.616900 | 10.449700 | 1.898400 |
| O | -0.000100 | 12.578100 | 0.000000 |
| O | -3.303000 | -6.631800 | 10.165800 |
| O | -2.615900 | 9.743100 | 3.636600 |
| O | 4.361500 | 4.303400 | -8.768700 |
| O | 12.428000 | -1.891300 | 0.000000 |
| O | -1.625500 | -4.303400 | 9.657700 |
| O | -1.893200 | 0.462100 | 10.302400 |
| O | -6.876100 | 4.381700 | -9.693000 |
| O | -6.665700 | -6.330200 | -4.843000 |
| O | 8.088100 | 6.536900 | -1.381600 |
| O | 0.134600 | -4.381800 | 11.883500 |
| O | -12.428000 | 1.891300 | 0.000000 |
| O | -8.898500 | 5.122000 | -1.906400 |
| O | -8.239400 | 6.330000 | 0.000000 |
| O | -8.898500 | 5.122000 | 1.906400 |
| O | -9.883700 | 3.126800 | 1.174600 |
| O | -9.883700 | 3.126800 | -1.174600 |
| O | -11.965400 | -0.000100 | 3.887800 |
| O | -9.189000 | 8.163100 | 2.211600 |
| O | 7.305600 | 3.127000 | 6.759700 |
| H | -2.381600 | 10.564700 | 7.329700 |
| O | 1.187300 | 12.172800 | -3.654300 |
| O | -3.108700 | 12.172800 | -2.258500 |
| O | -2.079800 | 10.557500 | -6.400700 |
| O | -4.943000 | 8.163200 | -8.055700 |
| O | -0.736200 | 8.163200 | -9.422600 |
| O | -3.412500 | 5.523500 | -10.502600 |
| O | -7.395100 | -0.000100 | -10.178400 |
| O | -6.524000 | 1.941500 | -8.305100 |
| O | 2.615900 | -9.743100 | -3.636600 |
| O | -7.395100 | -0.000100 | 10.178400 |
| O | -3.412500 | 5.523500 | 10.502600 |
| O | -4.943000 | 8.163200 | 8.055700 |
| O | -3.840500 | 1.891400 | 11.819700 |
| O | -1.614800 | -10.449700 | 1.173300 |
| O | -11.343500 | 4.381700 | 3.544200 |
| O | -11.043100 | 5.523400 | 0.000000 |
| O | -8.319500 | -5.122100 | -3.688100 |
| O | 0.396300 | 1.941500 | -10.553700 |
| O | -11.343500 | 4.381700 | -3.544200 |
| O | -11.965400 | -0.000100 | -3.887800 |
| O | -10.159600 | -1.941600 | -2.884300 |
| O | 3.303000 | 6.631800 | -10.165800 |
| O | -9.189000 | 8.163100 | -2.211600 |
| O | -6.876100 | 4.381700 | 9.693000 |
| O | -8.647600 | 6.631700 | 6.282800 |
| O | -0.021400 | 9.743100 | 4.479500 |
| O | 8.686400 | 3.127000 | 4.859200 |
| O | -4.524000 | 0.462100 | 9.447600 |
| O | -6.730200 | 10.557500 | 0.000000 |
| O | 9.189000 | -8.163100 | -2.211600 |
| O | 7.395100 | 0.000100 | 10.178400 |
| O | 1.625500 | 4.303400 | -9.657700 |
| O | 3.842300 | 12.172800 | 0.000000 |
| O | -9.687300 | -4.303500 | -1.438400 |
| O | -7.093800 | -4.381900 | -9.534900 |
| O | 11.343500 | -4.381700 | -3.544200 |
| O | 7.093800 | 4.381900 | 9.534900 |
| O | -10.159600 | -1.941600 | 2.884300 |
| O | -8.934000 | -5.523600 | -6.490900 |
| O | 11.043100 | -5.523400 | 0.000000 |
| O | 8.934000 | 5.523600 | 6.490900 |
| O | 9.914700 | -1.941400 | 3.638200 |
| O | -5.444700 | -10.557600 | 3.955900 |
| O | 1.893200 | -0.462100 | -10.302400 |
| O | 8.682700 | -4.303300 | 4.530400 |
| O | -3.842300 | -12.172800 | 0.000000 |
| O | 4.524000 | -0.462100 | -9.447600 |
| O | -11.260300 | -4.381900 | -3.800200 |
| O | 11.343500 | -4.381700 | 3.544200 |
| O | 11.260300 | 4.381900 | 3.800200 |
| O | 11.965400 | 0.000100 | 3.887800 |
| O | 0.736200 | -8.163200 | 9.422600 |
| O | 11.260300 | 4.381900 | -3.800200 |
| O | -8.733900 | -8.163300 | -3.611900 |
| O | 9.189000 | -8.163100 | 2.211600 |
| O | 8.733900 | 8.163300 | 3.611900 |
| O | 0.134600 | -4.381800 | -11.883500 |
| O | 6.876100 | -4.381700 | -9.693000 |
| O | -0.134600 | 4.381800 | 11.883500 |
| O | -3.303000 | -6.631800 | -10.165800 |
| O | 8.647600 | -6.631700 | -6.282800 |
| O | 3.303000 | 6.631800 | 10.165800 |
| O | -1.187300 | -12.172800 | 3.654300 |
| O | 9.687300 | 4.303500 | -1.438400 |
| O | 1.996200 | -10.449600 | 0.000000 |
| O | -11.260300 | -4.381900 | 3.800200 |
| O | -6.078400 | -5.122100 | -6.772700 |
| O | -5.444700 | -10.557600 | -3.955900 |
| O | 6.730200 | -10.557500 | 0.000000 |
| O | 5.444700 | 10.557600 | 3.955900 |
| O | 8.898500 | -5.122000 | -1.906400 |
| O | 5.882600 | 1.941600 | -8.771100 |
| O | 5.444700 | 10.557600 | -3.955900 |
| O | 6.078400 | 5.122100 | 6.772700 |
| O | -5.882600 | -1.941600 | 8.771100 |
| O | 6.134000 | 8.163300 | 7.190400 |
| O | 5.731400 | -6.536800 | 5.871900 |
| O | 1.614800 | 10.449700 | 1.173300 |
| O | 6.134000 | 8.163300 | -7.190400 |
| O | -8.088100 | -6.536900 | 1.381600 |
| Mo | -5.252600 | -7.009700 | -6.262400 |
| Mo | 7.930500 | -7.009600 | -1.979000 |
| Mo | 5.252600 | 7.009700 | 6.262400 |
| Mo | -3.316300 | 1.592100 | -10.206400 |
| Mo | 8.682000 | 1.592200 | -6.307900 |
| Mo | 3.316300 | -1.592100 | 10.206400 |
| Mo | 3.316300 | -1.592100 | -10.206400 |
| Mo | -7.579000 | -7.009700 | 3.060400 |
| Mo | 4.332800 | -7.009600 | 6.930800 |
| Mo | 7.579000 | 7.009700 | -3.060400 |
| Mo | -6.034700 | -3.704700 | -8.358000 |
| Mo | 9.794900 | -3.704600 | -3.214700 |
| Mo | 6.034700 | 3.704700 | 8.358000 |
| Mo | 2.943000 | -4.755800 | -9.057500 |
| Mo | 0.000100 | -10.875600 | 0.000000 |
| Mo | -9.813700 | -3.704800 | -3.156600 |
| Mo | 9.794900 | -3.704600 | 3.214700 |
| Mo | 9.813700 | 3.704800 | 3.156600 |
| Mo | -9.813700 | -3.704800 | 3.156600 |
| Mo | 6.084100 | -3.704600 | 8.322100 |
| Mo | 9.813700 | 3.704800 | -3.156600 |
| Mo | -7.704700 | -4.755900 | 5.597800 |
| Mo | 2.943000 | -4.755800 | 9.057500 |
| Mo | 7.704700 | 4.755900 | -5.597800 |
| Mo | 6.034700 | 3.704700 | -8.358000 |
| Mo | 0.030500 | 3.704700 | -10.308900 |
| Mo | -6.034700 | -3.704700 | 8.358000 |
| Mo | -0.030500 | -3.704700 | -10.308900 |
| Mo | 6.084100 | -3.704600 | -8.322100 |
| Mo | 0.030500 | 3.704700 | 10.308900 |
| Mo | -8.682000 | -1.592200 | -6.307900 |
| Mo | 10.731600 | -1.592100 | 0.000000 |
| Mo | 8.682000 | 1.592200 | 6.307900 |
| Mo | -7.704700 | -4.755900 | -5.597800 |
| Mo | 9.523600 | -4.755700 | 0.000000 |
| Mo | 7.704700 | 4.755900 | 5.597800 |
| Mo | -1.045800 | -10.512800 | -3.218900 |
| Mo | 2.738300 | -10.512800 | -1.989400 |
| Mo | 1.045800 | 10.512800 | 3.218900 |
| Mo | -7.579000 | -7.009700 | -3.060400 |
| Mo | 7.930500 | -7.009600 | 1.979000 |
| Mo | 7.579000 | 7.009700 | 3.060400 |
| Mo | -5.252600 | -7.009700 | 6.262400 |
| Mo | 0.568600 | -7.009700 | 8.153800 |
| Mo | 5.252600 | 7.009700 | -6.262400 |
| Mo | -1.045800 | -10.512800 | 3.218900 |
| Mo | 0.568600 | -7.009700 | -8.153800 |
| Mo | 4.332800 | -7.009600 | -6.930800 |
| Mo | -0.568600 | 7.009700 | 8.153800 |
| Mo | -3.384500 | -10.512800 | 0.000000 |
| Mo | 2.738300 | -10.512800 | 1.989400 |
| Mo | 3.384500 | 10.512800 | 0.000000 |
| Fe | -4.383100 | -8.894400 | -3.184600 |
| Fe | 5.418000 | -8.894300 | 0.000000 |
| Fe | 4.383100 | 8.894400 | 3.184600 |
| Fe | -8.914700 | -5.391600 | 0.000000 |
| Fe | 7.212200 | -5.391400 | 5.240000 |
| Fe | 8.914700 | 5.391600 | 0.000000 |
| Fe | -6.161100 | -0.000100 | -8.480100 |
| Fe | 9.968900 | 0.000100 | -3.239100 |
| Fe | 6.161100 | 0.000100 | 8.480100 |
| Fe | 2.754800 | 5.391500 | -8.478500 |
| Fe | -4.383100 | -8.894400 | 3.184600 |
| Fe | 1.674300 | -8.894400 | 5.152700 |
| Fe | 4.383100 | 8.894400 | -3.184600 |
| Fe | 1.674300 | -8.894400 | -5.152700 |
| Fe | -2.754800 | -5.391500 | -8.478500 |
| Fe | 7.212200 | -5.391400 | -5.240000 |
| Fe | 2.754800 | 5.391500 | 8.478500 |
| Fe | 0.000000 | 0.000000 | -10.481900 |
| Fe | 6.161100 | 0.000100 | -8.480100 |
| Fe | 0.000000 | 0.000000 | 10.481900 |
| Fe | 9.968900 | 0.000100 | 3.239100 |
| O | -8.088100 | -6.536900 | -1.381600 |
| O | 7.355700 | -6.536800 | 3.636300 |
| O | 8.088100 | 6.536900 | 1.381600 |
| O | -9.687300 | -4.303500 | 1.438400 |
| O | -0.396300 | -1.941500 | -10.553700 |
| O | 6.524000 | -1.941500 | -8.305100 |
| O | 0.396300 | 1.941500 | 10.553700 |
| O | 2.079800 | -10.557500 | -6.400700 |
| O | -1.893200 | 0.462100 | -10.302400 |
| O | 7.587200 | 0.462200 | -7.222000 |
| O | 1.893200 | -0.462100 | 10.302400 |
| O | -10.688900 | -6.631900 | 0.000000 |
| O | 8.647600 | -6.631700 | 6.282800 |
| O | 10.688900 | 6.631900 | 0.000000 |
| O | -6.045200 | -7.931800 | 2.706800 |
| O | 3.299700 | -7.931800 | 5.743200 |
| O | 6.045200 | 7.931800 | -2.706800 |
| O | 2.546100 | -6.330100 | -7.836100 |
| O | -1.187300 | -12.172800 | -3.654300 |
| O | 3.108700 | -12.172800 | -2.258500 |
| O | 1.187300 | 12.172800 | 3.654300 |
| O | 8.239400 | -6.330000 | 0.000000 |
| O | 6.665700 | 6.330200 | 4.843000 |
| O | 0.000100 | -12.578100 | 0.000000 |
| O | -3.840500 | 1.891400 | -11.819700 |
| O | 10.054500 | 1.891500 | -7.305000 |
| O | 3.840500 | -1.891400 | 11.819700 |
| O | -3.813400 | -6.536900 | -7.265400 |
| O | 7.355700 | -6.536800 | -3.636300 |
| O | 3.813400 | 6.536900 | 7.265400 |
| O | -1.185300 | -6.536900 | -8.119300 |
| O | 5.731400 | -6.536800 | -5.871900 |
| O | 1.185300 | 6.536900 | 8.119300 |
| O | 0.706300 | -7.931800 | -6.585800 |
| O | 3.299700 | -7.931800 | -5.743200 |
| O | -0.706300 | 7.931800 | 6.585800 |
| O | -2.650100 | -9.743100 | -3.611500 |
| O | 4.267000 | -9.743000 | -1.364000 |
| O | 2.650100 | 9.743100 | 3.611500 |
| O | -4.442400 | -7.931800 | -4.912900 |
| O | 6.481800 | -7.931700 | -1.363400 |
| O | 4.442400 | 7.931800 | 4.912900 |
| O | -7.587200 | -0.462200 | -7.222000 |
| O | 10.383200 | -0.462000 | -1.383100 |
| O | 7.587200 | 0.462200 | 7.222000 |
| O | -9.213100 | -0.462200 | -4.984200 |
| O | 10.383200 | -0.462000 | 1.383100 |
| O | 9.213100 | 0.462200 | 4.984200 |
| O | -2.650100 | -9.743100 | 3.611500 |
| O | 0.021400 | -9.743100 | 4.479500 |
| O | 2.650100 | 9.743100 | -3.611500 |
| O | 0.936700 | -5.122000 | -9.052000 |
| O | 4.562900 | -5.122000 | -7.873800 |
| O | -0.936700 | 5.122000 | 9.052000 |
| O | 1.937200 | -3.126900 | -9.762900 |
| O | 4.171300 | -3.126900 | -9.036900 |
| O | -1.937200 | 3.126900 | 9.762900 |
| O | -4.524000 | 0.462100 | -9.447600 |
| O | 9.213100 | 0.462200 | -4.984200 |
| O | 4.524000 | -0.462100 | 9.447600 |
| O | 8.319500 | 5.122100 | 3.688100 |
| O | 8.733900 | 8.163300 | -3.611900 |
| O | -1.614800 | -10.449700 | -1.173300 |
| O | 6.524000 | -1.941500 | 8.305100 |
| O | 9.687300 | 4.303500 | 1.438400 |
| O | 8.934000 | 5.523600 | -6.490900 |
| O | -1.625500 | -4.303400 | -9.657700 |
| O | 6.991800 | -4.303300 | -6.857800 |
| O | 1.625500 | 4.303400 | 9.657700 |
| O | -4.361500 | -4.303400 | -8.768700 |
| O | 8.682700 | -4.303300 | -4.530400 |
| O | 4.361500 | 4.303400 | 8.768700 |
| O | -5.882600 | -1.941600 | -8.771100 |
| O | 9.914700 | -1.941400 | -3.638200 |
| O | 5.882600 | 1.941600 | 8.771100 |
| O | 8.898500 | -5.122000 | 1.906400 |
| O | 0.616900 | -10.449700 | -1.898400 |
| O | 1.614800 | 10.449700 | -1.173300 |
| O | -6.045200 | -7.931800 | -2.706800 |
| O | 6.481800 | -7.931700 | 1.363400 |
| O | 6.045200 | 7.931800 | 2.706800 |
| O | -7.305600 | -3.127000 | -6.759700 |
| O | -10.054500 | -1.891500 | -7.305000 |
| O | 10.159600 | 1.941600 | 2.884300 |
| O | 9.883700 | -3.126800 | -1.174600 |
| O | -6.134000 | -8.163300 | 7.190400 |
| O | -4.361500 | -4.303400 | 8.768700 |
| O | -4.253600 | -9.743100 | -1.404500 |
| O | 4.267000 | -9.743000 | 1.364000 |
| O | 4.253600 | 9.743100 | 1.404500 |
| O | -6.078400 | -5.122100 | 6.772700 |
| O | 0.936700 | -5.122000 | 9.052000 |
| O | 6.078400 | 5.122100 | -6.772700 |
| O | -8.686400 | -3.127000 | 4.859200 |
| O | 4.171300 | -3.126900 | 9.036900 |
| O | 8.686400 | 3.127000 | -4.859200 |
| O | 6.876100 | -4.381700 | 9.693000 |
| O | 10.054500 | 1.891500 | 7.305000 |
| O | -8.934000 | -5.523600 | 6.490900 |
| O | 6.991800 | -4.303300 | 6.857800 |
| O | 0.616900 | -10.449700 | 1.898400 |
| O | 2.079800 | -10.557500 | 6.400700 |
| O | -8.319500 | -5.122100 | 3.688100 |
| O | 4.562900 | -5.122000 | 7.873800 |
| O | 8.319500 | 5.122100 | -3.688100 |
| O | -4.442400 | -7.931800 | 4.912900 |
| O | 0.706300 | -7.931800 | 6.585800 |
| O | 4.442400 | 7.931800 | -4.912900 |
| O | -3.813400 | -6.536900 | 7.265400 |
| O | -1.185300 | -6.536900 | 8.119300 |
| O | 3.813400 | 6.536900 | -7.265400 |
| O | -4.253600 | -9.743100 | 1.404500 |
| O | 2.615900 | -9.743100 | 3.636600 |
| O | 4.253600 | 9.743100 | -1.404500 |
| O | -6.665700 | -6.330200 | 4.843000 |
| O | 2.546100 | -6.330100 | 7.836100 |
| O | 6.665700 | 6.330200 | -4.843000 |
| O | -7.305600 | -3.127000 | 6.759700 |
| O | 1.937200 | -3.126900 | 9.762900 |
| O | -2.079800 | 10.557500 | 6.400700 |
| H | -1.991500 | 11.492000 | 6.128800 |
| H | -9.119300 | 7.239400 | 5.674300 |
| H | 2.578500 | 7.239500 | -10.426400 |
| H | -8.046000 | 0.688900 | -10.415300 |
| H | -12.391900 | 0.688800 | -4.433700 |
| H | 5.213400 | 11.492100 | -3.787800 |
| H | -9.119300 | 7.239400 | -5.674300 |
| H | -1.991500 | 11.492000 | -6.128800 |
| H | -6.444300 | 11.492000 | 0.000000 |
| H | -7.706900 | 10.564600 | 0.000000 |
| H | -2.381600 | 10.564700 | -7.329700 |
| H | -8.214700 | 7.239500 | -6.919500 |
| H | -7.419200 | -0.689000 | -10.870700 |
| H | 4.042300 | 7.239600 | -9.950800 |
| H | -8.214700 | 7.239500 | 6.919500 |
| H | -12.631300 | -0.689000 | -3.696800 |
| H | 6.234900 | 10.564800 | -4.530000 |
| H | -12.631300 | -0.689000 | 3.696800 |
| H | 6.234900 | 10.564800 | 4.530000 |
| H | -0.387400 | -0.688900 | -13.155500 |
| H | -5.213400 | -11.492100 | -3.787800 |
| H | 12.391900 | -0.688800 | -4.433700 |
| H | -0.387400 | -0.688900 | 13.155500 |
| H | -5.213400 | -11.492100 | 3.787800 |
| H | 12.391900 | -0.688800 | 4.433700 |
| H | 8.046000 | -0.688900 | 10.415300 |
| H | -2.578500 | -7.239500 | 10.426400 |
| H | 9.119300 | -7.239400 | -5.674300 |
| H | 1.991500 | -11.492000 | -6.128800 |
| H | 7.706900 | -10.564600 | 0.000000 |
| H | 6.444300 | -11.492000 | 0.000000 |
| H | 1.991500 | -11.492000 | 6.128800 |
| H | 9.119300 | -7.239400 | 5.674300 |
| H | 8.214700 | -7.239500 | 6.919500 |
| H | 2.381600 | -10.564700 | 7.329700 |
| H | 12.631300 | 0.689000 | 3.696800 |
| H | -6.234900 | -10.564800 | 4.530000 |
| H | 2.381600 | -10.564700 | -7.329700 |
| H | 8.214700 | -7.239500 | -6.919500 |
| H | -4.042300 | -7.239600 | 9.950800 |
| H | 7.419200 | 0.689000 | 10.870700 |
| H | -6.234900 | -10.564800 | -4.530000 |
| H | 12.631300 | 0.689000 | -3.696800 |
| H | 0.387400 | 0.688900 | 13.155500 |
| H | 5.213400 | 11.492100 | 3.787800 |
| H | -12.391900 | 0.688800 | 4.433700 |
| H | 0.387400 | 0.688900 | -13.155500 |
| H | 2.578500 | 7.239500 | 10.426400 |
| H | -8.046000 | 0.688900 | 10.415300 |
| H | 7.419200 | 0.689000 | -10.870700 |
| H | -4.042300 | -7.239600 | -9.950800 |
| H | -10.712800 | -7.239600 | -0.769500 |
| H | 10.712800 | 7.239600 | -0.769500 |
| H | -7.419200 | -0.689000 | 10.870700 |
| H | 4.042300 | 7.239600 | 9.950800 |
| H | 10.712800 | 7.239600 | 0.769500 |
| H | -10.712800 | -7.239600 | 0.769500 |
| H | -2.578500 | -7.239500 | -10.426400 |
| H | 8.046000 | -0.688900 | -10.415300 |
| H | 0.727400 | -0.281100 | 7.712000 |
| O | 0.000000 | 0.000000 | 8.297500 |
| H | -0.727400 | 0.281100 | 7.712000 |
| O | -3.229400 | -7.214700 | -2.346300 |
| O | 3.991800 | -7.214600 | 0.000000 |
| O | 5.783000 | -4.113600 | 4.201600 |
| O | -7.148100 | -4.113700 | 0.000000 |
| O | -4.877100 | -0.000000 | 6.712800 |
| O | 1.233600 | -7.214700 | -3.796400 |
| O | 4.877100 | 0.000000 | 6.712800 |
| O | -7.891400 | -0.000100 | 2.564100 |
| O | -1.233600 | 7.214700 | 3.796400 |
| O | -4.877100 | -0.000000 | -6.712800 |
| O | 7.891400 | 0.000100 | -2.564100 |
| O | 3.229400 | 7.214700 | 2.346300 |
| O | 0.000000 | 0.000000 | -8.297500 |
| O | 4.877100 | 0.000000 | -6.712800 |
| O | 7.148100 | 4.113700 | 0.000000 |
| O | -5.783000 | 4.113600 | -4.201600 |
| O | -3.991800 | 7.214600 | 0.000000 |
| O | -1.233600 | 7.214700 | -3.796400 |
| O | 3.229400 | 7.214700 | -2.346300 |
| O | 2.208900 | 4.113700 | -6.798300 |
| O | -7.891400 | -0.000100 | -2.564100 |
| O | -5.783000 | 4.113600 | 4.201600 |
| O | 2.208900 | 4.113700 | 6.798300 |
| O | -2.208900 | -4.113700 | -6.798300 |
| O | 5.783000 | -4.113600 | -4.201600 |
| O | 7.891400 | 0.000100 | 2.564100 |
| O | -3.229400 | -7.214700 | 2.346300 |
| O | -2.208900 | -4.113700 | 6.798300 |
| O | 1.233600 | -7.214700 | 3.796400 |
| H | -3.807600 | -6.624200 | -1.820300 |
| H | 4.150500 | -6.624100 | 0.765400 |
| H | 5.029600 | -4.405200 | 3.654200 |
| H | -6.216800 | -4.405300 | 0.000000 |
| H | -3.944500 | 0.281100 | 6.666600 |
| H | 2.010600 | -6.624100 | -3.710700 |
| H | 5.121400 | 0.281200 | 5.811600 |
| H | -7.559300 | 0.281000 | 1.691300 |
| H | -7.109700 | -0.281200 | 3.074900 |
| H | 3.944500 | -0.281100 | 6.666600 |
| H | 0.554600 | -6.624200 | -4.183800 |
| H | 5.762600 | -3.138800 | 4.186800 |
| H | 4.150500 | -6.624100 | -0.765400 |
| H | -2.907800 | -6.624200 | -3.058800 |
| H | -7.122900 | -3.138900 | 0.000000 |
| H | -5.121400 | -0.281200 | 5.811600 |
| H | -5.029600 | 4.405200 | 3.654200 |
| H | -7.109700 | -0.281200 | -3.074900 |
| H | 7.559300 | -0.281000 | 1.691300 |
| H | 5.762600 | -3.138800 | -4.186800 |
| H | -2.201100 | -3.138900 | -6.774300 |
| H | 1.921100 | 4.405300 | 5.912600 |
| H | 3.944500 | -0.281100 | -6.666600 |
| H | 6.216800 | 4.405300 | 0.000000 |
| H | -5.029600 | 4.405200 | -3.654200 |
| H | -4.150500 | 6.624100 | -0.765400 |
| H | 3.807600 | 6.624200 | 1.820300 |
| H | 0.727400 | -0.281100 | -7.712000 |
| H | 7.109700 | 0.281200 | -3.074900 |
| H | 7.559300 | -0.281000 | -1.691300 |
| H | -5.121400 | -0.281200 | -5.811600 |
| H | -2.010600 | 6.624100 | 3.710700 |
| H | -0.554600 | 6.624200 | 4.183800 |
| H | -3.944500 | 0.281100 | -6.666600 |
| H | 7.122900 | 3.138900 | 0.000000 |
| H | 5.121400 | 0.281200 | -5.811600 |
| H | -0.727400 | 0.281100 | -7.712000 |
| H | 2.907800 | 6.624200 | 3.058800 |
| H | -4.150500 | 6.624100 | 0.765400 |
| H | -5.762600 | 3.138800 | -4.186800 |
| H | -7.559300 | 0.281000 | -1.691300 |
| H | -5.762600 | 3.138800 | 4.186800 |
| H | 2.201100 | 3.138900 | 6.774300 |
| H | -1.921100 | -4.405300 | -5.912600 |
| H | 5.029600 | -4.405200 | -3.654200 |
| H | 7.109700 | 0.281200 | 3.074900 |
| H | -2.907800 | -6.624200 | 3.058800 |
| H | -1.921100 | -4.405300 | 5.912600 |
| H | 0.554600 | -6.624200 | 4.183800 |
| H | -2.201100 | -3.138900 | 6.774300 |
| H | -3.807600 | -6.624200 | 1.820300 |
| H | 2.010600 | -6.624100 | 3.710700 |
| H | 1.921100 | 4.405300 | -5.912600 |
| H | 2.907800 | 6.624200 | -3.058800 |
| H | -0.554600 | 6.624200 | -4.183800 |
| H | 2.201100 | 3.138900 | -6.774300 |
| H | 3.807600 | 6.624200 | -1.820300 |
| H | -2.010600 | 6.624100 | -3.710700 |
MOLECULAR INFO
| Charge: | 9 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| 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-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -2901.4467 | eV |
| Kinetic Energy | -1652.8000 | eV |
| Coulomb (Steric+OrbInt) Energy | 3503.8928 | eV |
| XC Energy | -2852.6862 | eV |
| Solvation | -85.1944 | eV |
| Total Bonding Energy | -3988.2345 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000345977 |
| Orthogonalized Fragments: | 0.01288773789546 |
| SCF: | 0.00597325425741 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.34952989 | -1.85444607 | -0.00000000 | 33.04617078 | -0.00000000 | -15.69664089 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6162.00000 | 6162.25582 |
Report data
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