GENERAL INFO
| Title: | /2V/V2_Diol/Scan_Tertiary_FAIL Scan_Tertiary_FAIL |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6070 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | C 48 H 38 Cl 12 N 2 O 10 V 2 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
ATOM INFO
Atomic coordinates [Å]
| 112 | |||
|---|---|---|---|
| /2V/V2_Diol/Scan_Tertiary_FAIL Scan_Tertiary_FAIL | |||
| O | -3.385287 | -2.471131 | 2.231961 |
| C | -3.307596 | -3.513750 | 1.437759 |
| C | -4.437687 | -4.334884 | 1.222576 |
| C | -4.340841 | -5.497061 | 0.467347 |
| C | -3.099181 | -5.813085 | -0.100545 |
| C | -1.958753 | -5.014931 | 0.094444 |
| C | -2.047610 | -3.862565 | 0.878356 |
| H | 1.130992 | -1.258641 | 0.844220 |
| H | -5.216368 | -6.134318 | 0.317807 |
| H | -1.003160 | -5.300529 | -0.349172 |
| H | -1.954501 | -2.139253 | -0.800316 |
| V | -2.710862 | -0.747519 | 2.319782 |
| H | 0.352208 | -1.134033 | 2.442788 |
| O | -1.810913 | 0.973185 | 2.202803 |
| N | -0.983408 | -1.515416 | 0.915889 |
| O | -3.506708 | -0.312607 | 0.554365 |
| C | -0.741261 | 1.597049 | 1.683444 |
| C | 0.343364 | 0.702856 | 1.271508 |
| C | 1.548820 | 1.197920 | 0.795181 |
| C | 1.760991 | 2.560004 | 0.708390 |
| C | 0.786752 | 3.483014 | 1.061125 |
| C | -0.496523 | 3.111773 | 1.516834 |
| C | 0.264343 | -0.837030 | 1.382946 |
| H | 2.337338 | 0.502694 | 0.495661 |
| H | 1.011009 | 4.544825 | 0.940955 |
| C | -2.982834 | 0.431738 | -0.409070 |
| C | -3.547937 | 1.648101 | -0.895969 |
| C | -2.913791 | 2.374222 | -1.911220 |
| C | -1.721935 | 1.885753 | -2.457055 |
| C | -1.144586 | 0.692809 | -2.015129 |
| C | -1.772639 | -0.031357 | -1.008729 |
| H | -3.358090 | 3.298742 | -2.286553 |
| H | -0.214995 | 0.321777 | -2.454839 |
| C | -1.213742 | -1.358620 | -0.548141 |
| H | -0.281955 | -1.588726 | -1.094947 |
| C | -0.834947 | -2.996955 | 1.223121 |
| H | 0.059989 | -3.395579 | 0.714326 |
| H | -0.665036 | -3.047518 | 2.313739 |
| Cl | -1.347173 | 4.811552 | 1.642492 |
| Cl | -5.962317 | -3.894042 | 1.972622 |
| Cl | -0.951203 | 2.784046 | -3.768676 |
| Cl | -2.967842 | -7.291885 | -1.047501 |
| Cl | -5.093324 | 2.257807 | -0.269862 |
| O | -8.135837 | 5.495711 | -1.797579 |
| Cl | 3.313590 | 3.155590 | 0.113148 |
| O | -3.739111 | -0.074674 | 3.484986 |
| Cl | -1.825411 | 9.772569 | 4.925953 |
| O | -7.493615 | 7.311365 | -1.693411 |
| C | -7.796776 | 8.430966 | -2.290746 |
| C | -9.008313 | 8.580634 | -3.035782 |
| C | -9.329552 | 9.796794 | -3.632724 |
| C | -8.427537 | 10.865463 | -3.485065 |
| C | -7.222527 | 10.731086 | -2.765202 |
| C | -6.900662 | 9.493191 | -2.168412 |
| H | -3.789477 | 9.667549 | 0.451978 |
| H | -10.267948 | 9.911302 | -4.188367 |
| H | -6.542339 | 11.586001 | -2.668756 |
| H | -7.368363 | 9.987378 | 0.214714 |
| V | -6.762465 | 6.546260 | -0.145699 |
| H | -3.710226 | 8.009136 | -0.201221 |
| O | -5.593607 | 6.255478 | 2.142813 |
| N | -5.697497 | 8.740997 | 0.012964 |
| O | -8.052574 | 7.505650 | 0.941830 |
| C | -4.837981 | 7.214404 | 2.589888 |
| C | -4.131771 | 8.241851 | 1.946051 |
| C | -3.246918 | 9.035573 | 2.705533 |
| C | -2.999417 | 8.783944 | 4.054359 |
| C | -3.689947 | 7.780394 | 4.728926 |
| C | -4.637941 | 7.085966 | 3.989053 |
| C | -4.243496 | 8.659599 | 0.515171 |
| H | -2.724761 | 9.859067 | 2.209987 |
| H | -3.537184 | 7.583188 | 5.791698 |
| C | -7.882725 | 8.016627 | 2.166298 |
| C | -8.423505 | 7.525538 | 3.375949 |
| C | -8.141715 | 8.164845 | 4.600637 |
| C | -7.320273 | 9.311530 | 4.600691 |
| C | -6.760464 | 9.829621 | 3.418821 |
| C | -7.035570 | 9.198389 | 2.198134 |
| H | -8.544756 | 7.766816 | 5.539913 |
| H | -6.113476 | 10.716085 | 3.453227 |
| C | -6.492716 | 9.728784 | 0.841431 |
| H | -5.891723 | 10.650039 | 0.987208 |
| C | -5.583902 | 9.242337 | -1.432810 |
| H | -5.015330 | 10.195726 | -1.454273 |
| H | -4.998152 | 8.459842 | -1.944387 |
| Cl | -5.624010 | 5.785664 | 4.594350 |
| Cl | -10.135923 | 7.232809 | -3.201539 |
| Cl | -6.917904 | 10.076886 | 6.157033 |
| Cl | -8.848221 | 12.427021 | -4.213540 |
| Cl | -9.442549 | 6.083840 | 3.338770 |
| O | -1.509585 | -1.320737 | 3.661403 |
| H | -7.149775 | 4.969969 | -4.833535 |
| H | -0.928439 | -0.591792 | 3.968196 |
| H | -9.132860 | 2.927418 | -4.655358 |
| H | -4.576008 | 5.717540 | -0.231997 |
| O | -5.218230 | 6.089482 | -1.014848 |
| C | -4.377013 | 0.419800 | 4.449560 |
| C | -8.495277 | 4.505170 | -3.310890 |
| H | -3.978112 | 2.783284 | 3.121059 |
| H | -3.567023 | -1.346795 | 5.319897 |
| C | -7.129371 | 4.422926 | -3.863389 |
| H | -6.256499 | 4.887683 | -2.973738 |
| H | -6.798034 | 3.369959 | -4.012790 |
| C | -9.474835 | 3.937532 | -4.349593 |
| H | -10.498919 | 3.848358 | -3.953590 |
| H | -9.494664 | 4.604254 | -5.242080 |
| C | -4.550400 | -0.980400 | 4.971738 |
| H | -5.251764 | -1.003377 | 5.819375 |
| H | -4.926019 | -1.654436 | 4.189031 |
| C | -4.096318 | 2.713554 | 4.214894 |
| H | -4.700994 | 4.741237 | 4.140278 |
| H | -3.125323 | 2.607582 | 4.737764 |
MOLECULAR INFO
| Charge: |
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-08 | |
| Geometry-dependent empirical factor | 0.00000 |
