GENERAL INFO
| Title: | picarbutrazox_Z_CONF338_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400915 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.458233 |
| O1 | C15 | 1.324510 |
| O2 | C20 | 1.417659 |
| O2 | N7 | 1.349211 |
| O3 | C15 | 1.209737 |
| N4 | H40 | 1.011294 |
| N4 | C15 | 1.365288 |
| N4 | C16 | 1.386629 |
| N5 | C17 | 1.326313 |
| N5 | C16 | 1.325806 |
| N6 | N9 | 1.321488 |
| N6 | C30 | 1.445478 |
| N6 | C22 | 1.335348 |
| N7 | C18 | 1.274952 |
| N8 | C22 | 1.310916 |
| N8 | N10 | 1.329343 |
| N9 | N10 | 1.274813 |
| C11 | C14 | 1.522108 |
| C11 | C12 | 1.522183 |
| C11 | C13 | 1.521943 |
| C12 | H31 | 1.091482 |
| C12 | H32 | 1.089735 |
| C12 | H33 | 1.091355 |
| C13 | H35 | 1.088179 |
| C13 | H36 | 1.090797 |
| C13 | H34 | 1.091330 |
| C14 | H38 | 1.088416 |
| C14 | H39 | 1.090713 |
| C14 | H37 | 1.091423 |
| C16 | C21 | 1.396567 |
| C17 | C23 | 1.386216 |
| C17 | C20 | 1.500893 |
| C18 | C22 | 1.474124 |
| C18 | C19 | 1.472887 |
| C19 | C25 | 1.394362 |
| C19 | C26 | 1.399132 |
| C20 | H42 | 1.092815 |
| C20 | H41 | 1.095297 |
| C21 | C24 | 1.381670 |
| C21 | H43 | 1.077043 |
| C23 | C24 | 1.388140 |
| C23 | H44 | 1.080357 |
| C24 | H45 | 1.082353 |
| C25 | C27 | 1.388246 |
| C25 | H46 | 1.081377 |
| C26 | C28 | 1.382267 |
| C26 | H47 | 1.081662 |
| C27 | H48 | 1.082133 |
| C27 | C29 | 1.385310 |
| C28 | C29 | 1.390642 |
| C28 | H49 | 1.082277 |
| C29 | H50 | 1.082284 |
| C30 | H53 | 1.086182 |
| C30 | H52 | 1.087465 |
| C30 | H51 | 1.085887 |
Solvation input
| CPCM Dielectric | -0.03807286Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1384.99981711 | Eh |
| Nuclear Repulsion | 2707.27823862 | Eh |
| Electronic Energy | -4092.27805573 | Eh |
| One Electron Energy | -7263.52206360 | Eh |
| Two Electron Energy | 3171.24400787 | Eh |
| Potential Energy | -2764.21871900 | Eh |
| Kinetic Energy | 1379.21890189 | Eh |
| Virial Ratio | 2.00419144 | |
| Dispersion correction | -0.024707067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.96987 | 38.22753 | -1.74234 |
| y | 11.34857 | -8.26663 | 3.08194 |
| z | -0.58701 | 0.37845 | -0.20856 |
| μ [Debye] | 9.01446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99981711 | Eh |
| Final Single Point Energy | -1385.02452417 | |
| CPCM Dielectric | -0.03807286 | Eh |
| Nuclear Repulsion | 2707.27823862 | Eh |
| Dispersion correction | -0.024707067 | Eh |
Report data
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