GENERAL INFO
| Title: | frq_opt_nIb_tBu_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4730 |
| Program: | ADF 2019 |
| Author: | Mollfulleda, Rosa |
| Formula: | C34H42N2NiS2 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT |
ATOM INFO
Atomic coordinates [Å]
| 81 | |||
|---|---|---|---|
| frq_opt_nIb_tBu_0_1 | |||
| Ni | -0.919130 | -0.884470 | -0.534250 |
| H | 0.513200 | 4.547270 | -1.327700 |
| N | 1.781660 | 0.353040 | -1.006510 |
| N | 0.086290 | 1.711400 | -0.968310 |
| C | -0.550730 | -1.385850 | -2.540570 |
| H | -0.144620 | -0.534820 | -3.079130 |
| C | -1.911910 | -1.558790 | -2.223830 |
| H | -2.684280 | -0.867760 | -2.541660 |
| C | -2.178860 | -3.045370 | -2.125260 |
| H | 0.986080 | -3.906330 | 3.703500 |
| C | -0.826930 | -3.653080 | -2.288340 |
| H | -0.632680 | -4.719120 | -2.208140 |
| C | 0.093180 | -2.695160 | -2.528210 |
| H | 1.152100 | -2.858520 | -2.705480 |
| C | 0.429330 | 0.395600 | -0.852010 |
| C | 2.294990 | 1.620230 | -1.226500 |
| C | 1.203880 | 2.496680 | -1.188400 |
| C | -1.266030 | 2.238260 | -0.887950 |
| H | -1.933040 | 1.369410 | -0.903650 |
| H | -1.457480 | 2.833630 | -1.787630 |
| C | -1.527840 | 3.047830 | 0.353110 |
| C | -1.286300 | 2.501170 | 1.615700 |
| H | -0.899780 | 1.487090 | 1.698600 |
| C | -1.556810 | 3.238390 | 2.762800 |
| H | -1.365610 | 2.802600 | 3.742060 |
| C | -2.079430 | 4.527420 | 2.663020 |
| H | -2.290390 | 5.103050 | 3.562440 |
| C | -2.330870 | 5.073870 | 1.407350 |
| H | -2.737730 | 6.079620 | 1.319160 |
| C | -2.053540 | 4.336210 | 0.258430 |
| H | -2.246970 | 4.769610 | -0.722490 |
| C | 2.576470 | -0.859010 | -1.005540 |
| H | 2.936320 | -1.044300 | -2.025470 |
| H | 1.884190 | -1.660890 | -0.741010 |
| C | 3.735510 | -0.852340 | -0.044770 |
| C | 3.618120 | -0.310070 | 1.236320 |
| H | 2.673700 | 0.135220 | 1.539760 |
| C | 4.686560 | -0.367190 | 2.124230 |
| H | 4.583230 | 0.060090 | 3.120280 |
| C | 5.883950 | -0.972360 | 1.746180 |
| H | 6.719320 | -1.015940 | 2.442600 |
| C | 6.006260 | -1.517290 | 0.470540 |
| H | 6.938420 | -1.988040 | 0.163610 |
| C | 4.937840 | -1.451870 | -0.420590 |
| H | 5.042610 | -1.869870 | -1.421360 |
| C | 3.585700 | 2.080700 | -1.464890 |
| H | 4.434970 | 1.404850 | -1.497020 |
| C | 3.742320 | 3.451140 | -1.652800 |
| H | 4.737130 | 3.849280 | -1.839620 |
| C | 2.650820 | 4.328360 | -1.602790 |
| H | 2.815150 | 5.393460 | -1.749390 |
| C | 1.358700 | 3.866540 | -1.369180 |
| S | -2.799090 | -0.976630 | 0.640830 |
| S | 0.050470 | -1.113690 | 1.507050 |
| H | 1.706760 | -2.300300 | 3.468390 |
| H | -4.201610 | 1.467400 | -0.303040 |
| C | -4.504170 | -0.671370 | -0.075190 |
| C | -5.076670 | -1.839150 | -0.871680 |
| H | -6.143470 | -1.663500 | -1.068900 |
| H | -4.585900 | -1.963240 | -1.838730 |
| H | -4.984080 | -2.778060 | -0.315920 |
| C | -5.351540 | -0.480110 | 1.187210 |
| H | -5.353910 | -1.385580 | 1.803600 |
| H | -6.389130 | -0.254120 | 0.904790 |
| H | -4.974900 | 0.349600 | 1.795460 |
| C | -4.555010 | 0.615240 | -0.893580 |
| H | -3.946490 | 0.552220 | -1.800490 |
| H | -5.587560 | 0.824500 | -1.206390 |
| C | 0.308890 | -2.913090 | 1.909200 |
| C | -0.978470 | -3.718150 | 1.796240 |
| H | -0.800380 | -4.750380 | 2.128100 |
| H | -1.776850 | -3.280100 | 2.400780 |
| H | -1.331990 | -3.744800 | 0.761400 |
| C | 1.388770 | -3.546290 | 1.038850 |
| H | 1.081280 | -3.567290 | -0.011110 |
| H | 1.558210 | -4.585140 | 1.353670 |
| H | 2.336730 | -3.006670 | 1.124440 |
| C | 0.783640 | -2.881420 | 3.364580 |
| H | 0.023380 | -2.447510 | 4.022500 |
| H | -2.671710 | -3.349190 | -1.193880 |
| H | -2.852400 | -3.362830 | -2.939530 |
MOLECULAR INFO
| Charge: |
