Title: | W132_muO2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1777 |
Program: | ADF 2012 |
Author: | Melgar, Dolores |
Formula: | O 372 W 132 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Relativistic Corrections : | scalar (ZORA,SAPA) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | D(5D) |
504 | |||
---|---|---|---|
W132_muO2 | |||
W | 6.894346 | 9.489253 | 5.849091 |
W | 9.564519 | 7.724038 | 4.760470 |
W | 7.597044 | 10.456435 | 2.684667 |
W | 4.390397 | 11.483257 | 4.760470 |
W | 4.382348 | 9.393775 | 8.111913 |
W | 7.579791 | 7.070697 | 8.111913 |
W | 10.310498 | 4.755859 | 6.951170 |
W | 10.333309 | 8.382685 | 1.134850 |
W | 4.779239 | 12.417953 | 1.134850 |
W | 1.336972 | 11.275508 | 6.951170 |
W | 4.763290 | 6.556106 | 10.552112 |
W | 11.155286 | -3.624572 | 5.849091 |
W | 10.288231 | -1.265025 | 8.111913 |
W | 9.066917 | -5.023844 | 8.111913 |
W | 10.301595 | -6.709539 | 4.760470 |
W | 12.292276 | -3.994003 | 2.684667 |
W | 12.277934 | -0.626995 | 4.760470 |
W | 11.136792 | 2.212788 | 6.951170 |
W | 7.707165 | -2.504210 | 10.552112 |
W | 7.709210 | -8.336225 | 6.951170 |
W | 11.165575 | -7.237169 | 1.134850 |
W | 13.287041 | -0.707968 | 1.134850 |
O | 8.062750 | 9.103329 | 4.231138 |
O | 6.159136 | 8.477323 | 7.451923 |
O | 6.166254 | 10.481214 | 4.231138 |
O | 4.988980 | 10.090762 | 6.220121 |
O | 8.055206 | 7.863019 | 6.220121 |
O | 7.796977 | 10.731619 | 6.625772 |
O | 9.945713 | 6.038980 | 5.399291 |
O | 9.953022 | 7.561083 | 2.966338 |
O | 10.791115 | 8.764648 | 5.413973 |
O | 6.293096 | 11.105642 | 1.555171 |
O | 8.617420 | 9.416922 | 1.555171 |
O | 8.588858 | 11.821550 | 3.092531 |
O | 2.670017 | 11.325083 | 5.399291 |
O | 5.001037 | 12.971385 | 5.413973 |
O | 4.115364 | 11.802389 | 2.966338 |
O | 2.666080 | 9.900483 | 7.676887 |
O | 4.097490 | 7.924484 | 9.186625 |
O | 4.989437 | 10.636056 | 9.161511 |
O | 6.270438 | 6.345745 | 9.186625 |
O | 8.592055 | 5.595010 | 7.676887 |
O | 8.573670 | 8.031959 | 9.161511 |
O | 9.695981 | 3.150415 | 7.928532 |
O | 11.106177 | 3.608616 | 5.550663 |
O | 11.564921 | 5.556366 | 7.850500 |
O | 9.728448 | 8.537243 | -0.740605 |
O | 11.125657 | 6.614150 | 0.740605 |
O | 11.590067 | 9.540401 | 1.454477 |
O | 5.113145 | 11.890457 | -0.740605 |
O | 2.852414 | 12.625013 | 0.740605 |
O | 5.491932 | 13.970955 | 1.454477 |
O | 0.000000 | 10.194958 | 7.928532 |
O | 0.000000 | 11.677725 | 5.550663 |
O | 1.710661 | 12.715905 | 7.850500 |
O | 5.475121 | 7.535858 | 11.799712 |
O | 11.149307 | -4.855047 | 4.231138 |
O | 9.967371 | -5.231149 | 6.220121 |
O | 9.965691 | -3.238049 | 7.451923 |
O | 11.138565 | -1.626585 | 6.220121 |
O | 11.873704 | -2.625582 | 4.231138 |
O | 12.615774 | -4.099114 | 6.625772 |
O | 8.802826 | -1.448144 | 9.186625 |
O | 10.239783 | 0.523825 | 7.676887 |
O | 11.657311 | -1.458514 | 9.161511 |
O | 7.972834 | -4.002598 | 9.186625 |
O | 7.976262 | -6.442577 | 7.676887 |
O | 10.288256 | -5.672033 | 9.161511 |
O | 8.816806 | -7.592788 | 5.399291 |
O | 10.266670 | -7.129383 | 2.966338 |
O | 11.670313 | -7.554535 | 5.413973 |
O | 12.506767 | -2.553258 | 1.555171 |
O | 11.618955 | -5.285664 | 1.555171 |
O | 13.897065 | -4.515430 | 3.092531 |
O | 12.496457 | -0.266805 | 2.966338 |
O | 11.595874 | 0.960306 | 5.399291 |
O | 13.881926 | -0.747891 | 5.413973 |
O | 12.622167 | 2.302495 | 7.850500 |
O | 8.858932 | -2.878441 | 11.799712 |
O | 12.888545 | -1.188537 | -0.740605 |
O | 12.888545 | 1.188537 | 0.740605 |
O | 8.858175 | -9.281881 | 7.850500 |
O | 12.654988 | -8.074663 | 1.454477 |
O | 14.984268 | -0.905876 | 1.454477 |
O | 2.838137 | 6.290498 | 10.915152 |
O | 5.105587 | 4.643099 | 10.915152 |
O | 5.993563 | -3.420905 | 10.915152 |
O | 6.859652 | -0.755358 | 10.915152 |
O | 5.992446 | -8.247894 | 7.928532 |
O | 6.863995 | -9.447478 | 5.550663 |
O | 11.125657 | -6.614150 | -0.740605 |
O | 9.728448 | -8.537243 | 0.740605 |
W | 11.165575 | 7.237169 | -1.134850 |
W | 3.432604 | 12.855501 | -1.134850 |
W | -1.336972 | 11.275508 | 6.951170 |
W | 13.287041 | 0.707968 | -1.134850 |
W | 3.427368 | 4.717368 | 11.957670 |
W | 5.545598 | -1.801874 | 11.957670 |
W | 5.545944 | -9.907930 | 6.951170 |
W | 10.333309 | -8.382685 | -1.134850 |
O | 11.618955 | 5.285664 | -1.555171 |
O | 10.266670 | 7.129383 | -2.966338 |
O | 12.654988 | 8.074663 | -1.454477 |
O | 1.436511 | 12.683643 | -1.555171 |
O | 3.607871 | 11.967284 | -2.966338 |
O | 3.768855 | 14.530817 | -1.454477 |
O | -2.666080 | 9.900483 | 7.676887 |
O | -2.670017 | 11.325083 | 5.399291 |
O | -1.710661 | 12.715905 | 7.850500 |
O | 12.496457 | 0.266805 | -2.966338 |
O | 12.506767 | 2.553258 | -1.555171 |
O | 14.984268 | 0.905876 | -1.454477 |
O | 3.608303 | 2.681531 | 11.989860 |
O | 1.435261 | 4.260339 | 11.989860 |
O | 3.765458 | 5.182708 | 13.598218 |
O | 3.665315 | -2.603061 | 11.989860 |
O | 4.495343 | -0.048497 | 11.989860 |
O | 6.092638 | -1.979618 | 13.598218 |
O | 3.662454 | -9.576742 | 7.676887 |
O | 4.496627 | -10.731581 | 5.399291 |
O | 6.090267 | -11.292884 | 7.850500 |
O | 8.617420 | -9.416922 | -1.555171 |
O | 9.953022 | -7.561083 | -2.966338 |
O | 11.590067 | -9.540401 | -1.454477 |
W | 12.292276 | 3.994003 | -2.684667 |
W | 10.301595 | 6.709539 | -4.760470 |
W | 0.000000 | 12.924864 | -2.684667 |
W | 3.197783 | 11.870761 | -4.760470 |
W | -4.382348 | 9.393775 | 8.111913 |
W | -4.390397 | 11.483257 | 4.760470 |
W | 12.277934 | 0.626995 | -4.760470 |
W | 1.976183 | -2.719982 | 12.716059 |
O | 0.000000 | -1.993035 | 12.681463 |
O | 1.895489 | -0.615882 | 12.681463 |
O | 1.343014 | -4.290312 | 11.989860 |
O | 2.209893 | -3.041657 | 14.406599 |
W | 0.000000 | 0.000000 | 13.080086 |
W | -1.976183 | -2.719982 | 12.716059 |
W | 3.197531 | 1.038941 | 12.716059 |
W | 0.000000 | -5.830987 | 11.957670 |
O | -1.171477 | 1.612399 | 12.681463 |
O | 1.171477 | 1.612399 | 12.681463 |
O | -1.895489 | -0.615882 | 12.681463 |
O | 0.000000 | 0.000000 | 14.801655 |
O | -3.665315 | -2.603061 | 11.989860 |
O | -1.343014 | -4.290312 | 11.989860 |
O | -2.209893 | -3.041657 | 14.406599 |
O | 3.575682 | 1.161810 | 14.406599 |
O | 1.401361 | -6.757335 | 10.915152 |
O | -1.401361 | -6.757335 | 10.915152 |
O | 0.000000 | -6.406179 | 13.598218 |
W | 0.000000 | 3.362083 | 12.716059 |
W | -3.197531 | 1.038941 | 12.716059 |
W | -5.545598 | -1.801874 | 11.957670 |
W | 0.000000 | -8.103792 | 10.552112 |
O | -1.435261 | 4.260339 | 11.989860 |
O | 0.000000 | 3.759695 | 14.406599 |
O | -3.608303 | 2.681531 | 11.989860 |
O | -4.495343 | -0.048497 | 11.989860 |
O | -3.575682 | 1.161810 | 14.406599 |
O | -6.859652 | -0.755358 | 10.915152 |
O | -5.993563 | -3.420905 | 10.915152 |
O | -6.092638 | -1.979618 | 13.598218 |
O | -1.342956 | -8.819486 | 9.186625 |
O | 1.342956 | -8.819486 | 9.186625 |
O | 0.000000 | -9.314832 | 11.799712 |
W | -3.427368 | 4.717368 | 11.957670 |
W | -7.707165 | -2.504210 | 10.552112 |
W | -1.976128 | -10.175603 | 8.111913 |
W | 1.976128 | -10.175603 | 8.111913 |
O | -2.838137 | 6.290498 | 10.915152 |
O | -5.105587 | 4.643099 | 10.915152 |
O | -3.765458 | 5.182708 | 13.598218 |
O | -8.802826 | -1.448144 | 9.186625 |
O | -7.972834 | -4.002598 | 9.186625 |
O | -8.858932 | -2.878441 | 11.799712 |
O | 0.000000 | -10.478548 | 7.451923 |
O | -1.895032 | -11.096047 | 6.220121 |
O | -3.662454 | -9.576742 | 7.676887 |
O | -2.215178 | -11.537468 | 9.161511 |
O | 1.895032 | -11.096047 | 6.220121 |
O | 2.215178 | -11.537468 | 9.161511 |
W | -4.763290 | 6.556106 | 10.552112 |
W | -10.288231 | -1.265025 | 8.111913 |
W | -9.066917 | -5.023844 | 8.111913 |
W | 0.000000 | -11.729362 | 5.849091 |
W | -3.197783 | -11.870761 | 4.760470 |
W | -5.545944 | -9.907930 | 6.951170 |
W | 3.197783 | -11.870761 | 4.760470 |
O | -6.270438 | 6.345745 | 9.186625 |
O | -4.097490 | 7.924484 | 9.186625 |
O | -5.475121 | 7.535858 | 11.799712 |
O | -11.138565 | -1.626585 | 6.220121 |
O | -9.965691 | -3.238049 | 7.451923 |
O | -10.239783 | 0.523825 | 7.676887 |
O | -11.657311 | -1.458514 | 9.161511 |
O | -9.967371 | -5.231149 | 6.220121 |
O | -7.976262 | -6.442577 | 7.676887 |
O | -10.288256 | -5.672033 | 9.161511 |
O | -1.172099 | -12.103913 | 4.231138 |
O | 1.172099 | -12.103913 | 4.231138 |
O | 0.000000 | -13.265010 | 6.625772 |
O | -3.607871 | -11.967284 | 2.966338 |
O | -4.496627 | -10.731581 | 5.399291 |
O | -3.578465 | -13.433607 | 5.413973 |
O | -6.863995 | -9.447478 | 5.550663 |
O | -5.992446 | -8.247894 | 7.928532 |
O | -6.090267 | -11.292884 | 7.850500 |
O | 3.607871 | -11.967284 | 2.966338 |
O | 3.578465 | -13.433607 | 5.413973 |
W | -7.579791 | 7.070697 | 8.111913 |
W | -11.155286 | -3.624572 | 5.849091 |
W | -12.277934 | -0.626995 | 4.760470 |
W | -11.136792 | 2.212788 | 6.951170 |
W | -10.301595 | -6.709539 | 4.760470 |
W | -7.709210 | -8.336225 | 6.951170 |
W | 0.000000 | -12.924864 | 2.684667 |
W | -3.432604 | -12.855501 | 1.134850 |
W | 3.432604 | -12.855501 | 1.134850 |
O | -8.055206 | 7.863019 | 6.220121 |
O | -6.159136 | 8.477323 | 7.451923 |
O | -8.573670 | 8.031959 | 9.161511 |
O | -8.592055 | 5.595010 | 7.676887 |
O | -4.988980 | 10.090762 | 6.220121 |
O | -4.989437 | 10.636056 | 9.161511 |
O | -11.149307 | -4.855047 | 4.231138 |
O | -11.873704 | -2.625582 | 4.231138 |
O | -12.615774 | -4.099114 | 6.625772 |
O | -11.595874 | 0.960306 | 5.399291 |
O | -12.496457 | -0.266805 | 2.966338 |
O | -13.881926 | -0.747891 | 5.413973 |
O | -11.106177 | 3.608616 | 5.550663 |
O | -9.695981 | 3.150415 | 7.928532 |
O | -12.622167 | 2.302495 | 7.850500 |
O | -8.816806 | -7.592788 | 5.399291 |
O | -10.266670 | -7.129383 | 2.966338 |
O | -11.670313 | -7.554535 | 5.413973 |
O | -8.858175 | -9.281881 | 7.850500 |
O | -1.436511 | -12.683643 | 1.555171 |
O | 1.436511 | -12.683643 | 1.555171 |
O | 0.000000 | -14.612239 | 3.092531 |
O | -5.113145 | -11.890457 | 0.740605 |
O | -2.852414 | -12.625013 | -0.740605 |
O | -3.768855 | -14.530817 | 1.454477 |
O | 2.852414 | -12.625013 | -0.740605 |
O | 5.113145 | -11.890457 | 0.740605 |
O | 3.768855 | -14.530817 | 1.454477 |
W | -6.894346 | 9.489253 | 5.849091 |
W | -9.564519 | 7.724038 | 4.760470 |
W | -10.310498 | 4.755859 | 6.951170 |
W | -12.292276 | -3.994003 | 2.684667 |
W | -13.287041 | -0.707968 | 1.134850 |
W | -11.165575 | -7.237169 | 1.134850 |
W | -4.779239 | -12.417953 | -1.134850 |
W | 4.779239 | -12.417953 | -1.134850 |
O | -8.062750 | 9.103329 | 4.231138 |
O | -6.166254 | 10.481214 | 4.231138 |
O | -7.796977 | 10.731619 | 6.625772 |
O | -9.945713 | 6.038980 | 5.399291 |
O | -9.953022 | 7.561083 | 2.966338 |
O | -10.791115 | 8.764648 | 5.413973 |
O | -11.564921 | 5.556366 | 7.850500 |
O | -4.115364 | 11.802389 | 2.966338 |
O | -5.001037 | 12.971385 | 5.413973 |
O | -12.506767 | -2.553258 | 1.555171 |
O | -11.618955 | -5.285664 | 1.555171 |
O | -13.897065 | -4.515430 | 3.092531 |
O | -12.888545 | 1.188537 | 0.740605 |
O | -12.888545 | -1.188537 | -0.740605 |
O | -14.984268 | -0.905876 | 1.454477 |
O | -9.728448 | -8.537243 | 0.740605 |
O | -11.125657 | -6.614150 | -0.740605 |
O | -12.654988 | -8.074663 | 1.454477 |
O | -6.293096 | -11.105642 | -1.555171 |
O | -4.115364 | -11.802389 | -2.966338 |
O | -5.491932 | -13.970955 | -1.454477 |
O | 6.293096 | -11.105642 | -1.555171 |
O | 4.115364 | -11.802389 | -2.966338 |
O | 5.491932 | -13.970955 | -1.454477 |
W | -7.597044 | 10.456435 | 2.684667 |
W | -10.333309 | 8.382685 | 1.134850 |
W | -4.779239 | 12.417953 | 1.134850 |
W | -13.287041 | 0.707968 | -1.134850 |
W | -10.333309 | -8.382685 | -1.134850 |
W | -7.597044 | -10.456435 | -2.684667 |
W | -4.390397 | -11.483257 | -4.760470 |
W | 7.597044 | -10.456435 | -2.684667 |
W | 4.390397 | -11.483257 | -4.760470 |
O | -6.293096 | 11.105642 | 1.555171 |
O | -8.617420 | 9.416922 | 1.555171 |
O | -8.588858 | 11.821550 | 3.092531 |
O | -11.125657 | 6.614150 | 0.740605 |
O | -9.728448 | 8.537243 | -0.740605 |
O | -11.590067 | 9.540401 | 1.454477 |
O | -2.852414 | 12.625013 | 0.740605 |
O | -5.113145 | 11.890457 | -0.740605 |
O | -5.491932 | 13.970955 | 1.454477 |
O | -12.506767 | 2.553258 | -1.555171 |
O | -12.496457 | 0.266805 | -2.966338 |
O | -14.984268 | 0.905876 | -1.454477 |
O | -9.953022 | -7.561083 | -2.966338 |
O | -8.617420 | -9.416922 | -1.555171 |
O | -11.590067 | -9.540401 | -1.454477 |
O | -8.062750 | -9.103329 | -4.231138 |
O | -6.166254 | -10.481214 | -4.231138 |
O | -8.588858 | -11.821550 | -3.092531 |
O | -4.988980 | -10.090762 | -6.220121 |
O | -2.670017 | -11.325083 | -5.399291 |
O | -5.001037 | -12.971385 | -5.413973 |
O | 8.062750 | -9.103329 | -4.231138 |
O | 6.166254 | -10.481214 | -4.231138 |
O | 8.588858 | -11.821550 | -3.092531 |
O | 4.988980 | -10.090762 | -6.220121 |
O | 2.670017 | -11.325083 | -5.399291 |
O | 5.001037 | -12.971385 | -5.413973 |
W | -11.165575 | 7.237169 | -1.134850 |
W | -3.432604 | 12.855501 | -1.134850 |
W | -12.292276 | 3.994003 | -2.684667 |
W | -12.277934 | 0.626995 | -4.760470 |
W | -9.564519 | -7.724038 | -4.760470 |
W | -6.894346 | -9.489253 | -5.849091 |
W | -4.382348 | -9.393775 | -8.111913 |
W | -1.336972 | -11.275508 | -6.951170 |
W | 6.894346 | -9.489253 | -5.849091 |
W | 9.564519 | -7.724038 | -4.760470 |
W | 4.382348 | -9.393775 | -8.111913 |
W | 1.336972 | -11.275508 | -6.951170 |
O | -10.266670 | 7.129383 | -2.966338 |
O | -11.618955 | 5.285664 | -1.555171 |
O | -12.654988 | 8.074663 | -1.454477 |
O | -1.436511 | 12.683643 | -1.555171 |
O | -3.607871 | 11.967284 | -2.966338 |
O | -3.768855 | 14.530817 | -1.454477 |
O | -11.149307 | 4.855047 | -4.231138 |
O | -11.873704 | 2.625582 | -4.231138 |
O | -13.897065 | 4.515430 | -3.092531 |
O | -11.138565 | 1.626585 | -6.220121 |
O | -11.595874 | -0.960306 | -5.399291 |
O | -13.881926 | 0.747891 | -5.413973 |
O | -8.055206 | -7.863019 | -6.220121 |
O | -9.945713 | -6.038980 | -5.399291 |
O | -10.791115 | -8.764648 | -5.413973 |
O | -6.159136 | -8.477323 | -7.451923 |
O | -7.796977 | -10.731619 | -6.625772 |
O | -2.666080 | -9.900483 | -7.676887 |
O | -4.097490 | -7.924484 | -9.186625 |
O | -4.989437 | -10.636056 | -9.161511 |
O | 0.000000 | -10.194958 | -7.928532 |
O | 0.000000 | -11.677725 | -5.550663 |
O | -1.710661 | -12.715905 | -7.850500 |
O | 8.055206 | -7.863019 | -6.220121 |
O | 6.159136 | -8.477323 | -7.451923 |
O | 7.796977 | -10.731619 | -6.625772 |
O | 9.945713 | -6.038980 | -5.399291 |
O | 10.791115 | -8.764648 | -5.413973 |
O | 4.097490 | -7.924484 | -9.186625 |
O | 2.666080 | -9.900483 | -7.676887 |
O | 4.989437 | -10.636056 | -9.161511 |
O | 1.710661 | -12.715905 | -7.850500 |
W | -10.301595 | 6.709539 | -4.760470 |
W | -3.197783 | 11.870761 | -4.760470 |
W | -11.155286 | 3.624572 | -5.849091 |
W | -10.288231 | 1.265025 | -8.111913 |
W | -11.136792 | -2.212788 | -6.951170 |
W | -7.579791 | -7.070697 | -8.111913 |
W | -10.310498 | -4.755859 | -6.951170 |
W | -4.763290 | -6.556106 | -10.552112 |
W | 7.579791 | -7.070697 | -8.111913 |
W | 10.310498 | -4.755859 | -6.951170 |
W | 4.763290 | -6.556106 | -10.552112 |
O | -9.967371 | 5.231149 | -6.220121 |
O | -8.816806 | 7.592788 | -5.399291 |
O | -11.670313 | 7.554535 | -5.413973 |
O | 1.172099 | 12.103913 | -4.231138 |
O | -1.172099 | 12.103913 | -4.231138 |
O | 0.000000 | 14.612239 | -3.092531 |
O | -1.895032 | 11.096047 | -6.220121 |
O | -4.496627 | 10.731581 | -5.399291 |
O | -3.578465 | 13.433607 | -5.413973 |
O | -9.965691 | 3.238049 | -7.451923 |
O | -12.615774 | 4.099114 | -6.625772 |
O | -8.802826 | 1.448144 | -9.186625 |
O | -10.239783 | -0.523825 | -7.676887 |
O | -11.657311 | 1.458514 | -9.161511 |
O | -9.695981 | -3.150415 | -7.928532 |
O | -11.106177 | -3.608616 | -5.550663 |
O | -12.622167 | -2.302495 | -7.850500 |
O | -6.270438 | -6.345745 | -9.186625 |
O | -8.592055 | -5.595010 | -7.676887 |
O | -8.573670 | -8.031959 | -9.161511 |
O | -11.564921 | -5.556366 | -7.850500 |
O | -2.838137 | -6.290498 | -10.915152 |
O | -5.105587 | -4.643099 | -10.915152 |
O | -5.475121 | -7.535858 | -11.799712 |
O | 6.270438 | -6.345745 | -9.186625 |
O | 8.573670 | -8.031959 | -9.161511 |
O | 8.592055 | -5.595010 | -7.676887 |
O | 11.106177 | -3.608616 | -5.550663 |
O | 9.695981 | -3.150415 | -7.928532 |
O | 11.564921 | -5.556366 | -7.850500 |
O | 2.838137 | -6.290498 | -10.915152 |
O | 5.105587 | -4.643099 | -10.915152 |
O | 5.475121 | -7.535858 | -11.799712 |
W | -9.066917 | 5.023844 | -8.111913 |
W | -7.709210 | 8.336225 | -6.951170 |
W | 0.000000 | 11.729362 | -5.849091 |
W | -1.976128 | 10.175603 | -8.111913 |
W | -5.545944 | 9.907930 | -6.951170 |
W | -7.707165 | 2.504210 | -10.552112 |
W | -3.427368 | -4.717368 | -11.957670 |
W | 11.136792 | -2.212788 | -6.951170 |
W | 3.427368 | -4.717368 | -11.957670 |
O | -7.972834 | 4.002598 | -9.186625 |
O | -7.976262 | 6.442577 | -7.676887 |
O | -10.288256 | 5.672033 | -9.161511 |
O | -5.992446 | 8.247894 | -7.928532 |
O | -6.863995 | 9.447478 | -5.550663 |
O | -8.858175 | 9.281881 | -7.850500 |
O | 0.000000 | 10.478548 | -7.451923 |
O | 1.895032 | 11.096047 | -6.220121 |
O | 0.000000 | 13.265010 | -6.625772 |
O | 4.496627 | 10.731581 | -5.399291 |
O | 3.578465 | 13.433607 | -5.413973 |
O | -3.662454 | 9.576742 | -7.676887 |
O | -1.342956 | 8.819486 | -9.186625 |
O | -2.215178 | 11.537468 | -9.161511 |
O | -6.090267 | 11.292884 | -7.850500 |
O | -5.993563 | 3.420905 | -10.915152 |
O | -6.859652 | 0.755358 | -10.915152 |
O | -8.858932 | 2.878441 | -11.799712 |
O | -3.608303 | -2.681531 | -11.989860 |
O | -1.435261 | -4.260339 | -11.989860 |
O | -3.765458 | -5.182708 | -13.598218 |
O | 10.239783 | -0.523825 | -7.676887 |
O | 11.595874 | -0.960306 | -5.399291 |
O | 12.622167 | -2.302495 | -7.850500 |
O | 1.435261 | -4.260339 | -11.989860 |
O | 3.608303 | -2.681531 | -11.989860 |
O | 3.765458 | -5.182708 | -13.598218 |
W | 1.976128 | 10.175603 | -8.111913 |
W | 5.545944 | 9.907930 | -6.951170 |
W | 0.000000 | 8.103792 | -10.552112 |
W | -5.545598 | 1.801874 | -11.957670 |
W | -3.197531 | -1.038941 | -12.716059 |
W | 0.000000 | -3.362083 | -12.716059 |
W | 10.288231 | 1.265025 | -8.111913 |
W | 3.197531 | -1.038941 | -12.716059 |
O | 3.662454 | 9.576742 | -7.676887 |
O | 1.342956 | 8.819486 | -9.186625 |
O | 2.215178 | 11.537468 | -9.161511 |
O | 6.863995 | 9.447478 | -5.550663 |
O | 5.992446 | 8.247894 | -7.928532 |
O | 6.090267 | 11.292884 | -7.850500 |
O | -1.401361 | 6.757335 | -10.915152 |
O | 1.401361 | 6.757335 | -10.915152 |
O | 0.000000 | 9.314832 | -11.799712 |
O | -3.665315 | 2.603061 | -11.989860 |
O | -4.495343 | 0.048497 | -11.989860 |
O | -6.092638 | 1.979618 | -13.598218 |
O | -1.895489 | 0.615882 | -12.681463 |
O | -1.171477 | -1.612399 | -12.681463 |
O | -3.575682 | -1.161810 | -14.406599 |
O | 1.171477 | -1.612399 | -12.681463 |
O | 0.000000 | -3.759695 | -14.406599 |
O | 11.138565 | 1.626585 | -6.220121 |
O | 9.965691 | 3.238049 | -7.451923 |
O | 8.802826 | 1.448144 | -9.186625 |
O | 11.657311 | 1.458514 | -9.161511 |
O | 11.873704 | 2.625582 | -4.231138 |
O | 13.881926 | 0.747891 | -5.413973 |
O | 1.895489 | 0.615882 | -12.681463 |
O | 4.495343 | 0.048497 | -11.989860 |
O | 3.575682 | -1.161810 | -14.406599 |
W | 7.709210 | 8.336225 | -6.951170 |
W | 0.000000 | 5.830987 | -11.957670 |
W | -1.976183 | 2.719982 | -12.716059 |
W | 0.000000 | 0.000000 | -13.080086 |
W | 11.155286 | 3.624572 | -5.849091 |
W | 9.066917 | 5.023844 | -8.111913 |
W | 7.707165 | 2.504210 | -10.552112 |
W | 1.976183 | 2.719982 | -12.716059 |
W | 5.545598 | 1.801874 | -11.957670 |
O | 8.816806 | 7.592788 | -5.399291 |
O | 7.976262 | 6.442577 | -7.676887 |
O | 8.858175 | 9.281881 | -7.850500 |
O | 1.343014 | 4.290312 | -11.989860 |
O | -1.343014 | 4.290312 | -11.989860 |
O | 0.000000 | 6.406179 | -13.598218 |
O | 0.000000 | 1.993035 | -12.681463 |
O | -2.209893 | 3.041657 | -14.406599 |
O | 0.000000 | 0.000000 | -14.801655 |
O | 11.149307 | 4.855047 | -4.231138 |
O | 9.967371 | 5.231149 | -6.220121 |
O | 12.615774 | 4.099114 | -6.625772 |
O | 7.972834 | 4.002598 | -9.186625 |
O | 10.288256 | 5.672033 | -9.161511 |
O | 6.859652 | 0.755358 | -10.915152 |
O | 5.993563 | 3.420905 | -10.915152 |
O | 8.858932 | 2.878441 | -11.799712 |
O | 13.897065 | 4.515430 | -3.092531 |
O | 3.665315 | 2.603061 | -11.989860 |
O | 2.209893 | 3.041657 | -14.406599 |
O | 6.092638 | 1.979618 | -13.598218 |
O | 11.670313 | 7.554535 | -5.413973 |
Charge: | -12 |
Multiplicity: | 1 |
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 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.35 |
System | 0.14 |
Elapsed | 0.84 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.51 |
System | 0.08 |
Elapsed | 0.69 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -3881.4707 | eV |
Kinetic Energy | 3395.2351 | eV |
Coulomb (Steric+OrbInt) Energy | -236.0350 | eV |
XC Energy | -3469.2242 | eV |
Solvation | -114.6294 | eV |
Total Bonding Energy | -4306.1241 | eV |
Sum-of-Fragments: | 0.00014866809710 |
Orthogonalized Fragments: | 0.03095854092046 |
SCF: | 0.03443837896014 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-7.26010630 | 0.00000000 | 0.00000000 | -7.26010631 | 0.00000003 | 14.52021261 |
Factor | |
---|---|
Cpu | 199089.77 |
System | 360599.01 |
Elapsed | 981871.70 |