GENERAL INFO
| Title: | frq_ts_ts2-ic-c-stilbene_2_3_1247289_out |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4959 |
| Program: | ADF 2019 |
| Author: | Swart, Marcel |
| Formula: | C30H47FeN5O |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT |
ATOM INFO
Atomic coordinates [Å]
| 84 | |||
|---|---|---|---|
| frq_ts_ts2-ic-c-stilbene_2_3_1247289_out | |||
| Fe | 1.058850 | 0.062100 | 0.117730 |
| C | 0.705420 | -0.448420 | 3.001160 |
| N | 4.574480 | -0.293640 | -0.392600 |
| H | 7.495390 | -0.845900 | -1.447920 |
| H | 1.092560 | -0.464300 | 4.026770 |
| H | 0.177070 | -1.377400 | 2.801700 |
| H | 0.019540 | 0.385050 | 2.889320 |
| C | -0.049370 | -2.628530 | -0.408290 |
| H | 0.014830 | -3.617710 | -0.877630 |
| H | -0.813420 | -2.030310 | -0.894950 |
| H | -0.321950 | -2.738720 | 0.638800 |
| O | -0.968560 | 0.157670 | 0.390880 |
| C | -0.266970 | 1.213730 | -2.474960 |
| H | -0.269930 | 1.197580 | -3.572050 |
| H | -0.232340 | 2.248950 | -2.154090 |
| H | -1.167340 | 0.738090 | -2.090070 |
| C | 5.696300 | -0.145850 | -0.641620 |
| C | 7.102300 | 0.047420 | -0.952410 |
| H | 7.661140 | 0.225060 | -0.028130 |
| H | 7.216640 | 0.910280 | -1.616510 |
| N | 1.448850 | 2.093770 | 0.580280 |
| C | 1.858830 | 2.143270 | 2.028310 |
| H | 2.450170 | 3.046890 | 2.212960 |
| H | 0.950940 | 2.215750 | 2.628620 |
| C | 2.641410 | 0.908290 | 2.388700 |
| H | 2.885680 | 0.901860 | 3.457440 |
| H | 3.571880 | 0.856910 | 1.821340 |
| N | 1.843340 | -0.316100 | 2.044540 |
| C | 2.751160 | -1.491270 | 2.257210 |
| H | 2.931180 | -1.572250 | 3.336760 |
| H | 3.698900 | -1.262410 | 1.767280 |
| C | 2.220240 | -2.799730 | 1.700410 |
| H | 1.221170 | -3.039530 | 2.074430 |
| H | 2.878910 | -3.595200 | 2.063240 |
| C | 2.288660 | -2.818470 | 0.185240 |
| H | 3.276440 | -2.469070 | -0.120160 |
| H | 2.150940 | -3.837730 | -0.196960 |
| N | 1.274710 | -1.947940 | -0.498710 |
| C | 1.702260 | -1.874110 | -1.936320 |
| H | 2.751150 | -1.573130 | -1.947260 |
| H | 1.620500 | -2.865850 | -2.396470 |
| C | 0.855110 | -0.873630 | -2.670100 |
| H | -0.188920 | -1.189540 | -2.687940 |
| H | 1.187390 | -0.765300 | -3.708460 |
| N | 0.916440 | 0.461320 | -1.978480 |
| C | 2.176060 | 1.164120 | -2.398880 |
| H | 2.146110 | 1.274500 | -3.490690 |
| H | 3.012870 | 0.513170 | -2.141990 |
| C | 2.390990 | 2.532250 | -1.760480 |
| H | 1.600400 | 3.232060 | -2.040920 |
| H | 3.308280 | 2.932400 | -2.205380 |
| C | 2.622510 | 2.533720 | -0.253510 |
| H | 3.453420 | 1.867510 | -0.019210 |
| H | 2.892100 | 3.547980 | 0.068460 |
| C | 0.343260 | 3.078470 | 0.439160 |
| H | 0.680330 | 4.056890 | 0.804370 |
| H | -0.509380 | 2.745750 | 1.027680 |
| H | 0.048270 | 3.182930 | -0.597880 |
| C | -2.051200 | 0.612490 | 1.207500 |
| C | -2.264050 | -0.841690 | 1.229140 |
| C | -3.116060 | 1.524850 | 0.649180 |
| H | -1.709480 | 1.010080 | 2.171140 |
| C | -3.073110 | -1.644900 | 0.352320 |
| H | -1.773490 | -1.366290 | 2.040370 |
| C | -4.366860 | 1.495180 | 1.281530 |
| C | -2.914050 | 2.392060 | -0.423660 |
| C | -3.673680 | -1.169980 | -0.837120 |
| C | -3.243350 | -3.006560 | 0.697610 |
| C | -5.401660 | 2.317690 | 0.837300 |
| H | -4.533190 | 0.815250 | 2.113530 |
| C | -3.950330 | 3.215730 | -0.873230 |
| H | -1.955440 | 2.416080 | -0.917510 |
| C | -4.424330 | -2.026530 | -1.634000 |
| H | -3.533270 | -0.140910 | -1.141100 |
| C | -4.010040 | -3.853280 | -0.096120 |
| H | -2.773750 | -3.386410 | 1.601290 |
| C | -5.196690 | 3.180510 | -0.245180 |
| H | -6.369330 | 2.280220 | 1.330100 |
| H | -3.780580 | 3.881960 | -1.714610 |
| C | -4.602970 | -3.366990 | -1.266500 |
| H | -4.873110 | -1.651000 | -2.549260 |
| H | -4.138530 | -4.893020 | 0.190310 |
| H | -6.003650 | 3.817860 | -0.595890 |
| H | -5.193810 | -4.028530 | -1.893600 |
MOLECULAR INFO
| Charge: |
