GENERAL INFO
| Title: | picarbutrazox_E_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401266 |
| 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 | C15 | 1.324275 |
| O1 | C11 | 1.458760 |
| O2 | C20 | 1.422781 |
| O2 | N7 | 1.346569 |
| O3 | C15 | 1.210018 |
| N4 | H40 | 1.011394 |
| N4 | C16 | 1.387343 |
| N4 | C15 | 1.364477 |
| N5 | C17 | 1.324815 |
| N5 | C16 | 1.328425 |
| N6 | C22 | 1.341102 |
| N6 | N9 | 1.322478 |
| N6 | C30 | 1.448261 |
| N7 | C18 | 1.274102 |
| N8 | N10 | 1.325556 |
| N8 | C22 | 1.313803 |
| N9 | N10 | 1.275495 |
| C11 | C12 | 1.522231 |
| C11 | C13 | 1.521982 |
| C11 | C14 | 1.522297 |
| C12 | H32 | 1.087976 |
| C12 | H31 | 1.090767 |
| C12 | H33 | 1.091539 |
| C13 | H36 | 1.088234 |
| C13 | H35 | 1.090780 |
| C13 | H34 | 1.091455 |
| C14 | H39 | 1.091321 |
| C14 | H37 | 1.089813 |
| C14 | H38 | 1.091397 |
| C16 | C21 | 1.395379 |
| C17 | C20 | 1.504623 |
| C17 | C23 | 1.387507 |
| C18 | C19 | 1.477989 |
| C18 | C22 | 1.459988 |
| C19 | C25 | 1.393157 |
| C19 | C26 | 1.393257 |
| C20 | H42 | 1.091172 |
| C20 | H41 | 1.092548 |
| C21 | H43 | 1.076898 |
| C21 | C24 | 1.383739 |
| C23 | C24 | 1.385019 |
| C23 | H44 | 1.081847 |
| C24 | H45 | 1.082383 |
| C25 | C27 | 1.386504 |
| C25 | H46 | 1.082266 |
| C26 | C28 | 1.386252 |
| C26 | H47 | 1.082682 |
| C27 | C29 | 1.388332 |
| C27 | H48 | 1.082224 |
| C28 | H49 | 1.082273 |
| C28 | C29 | 1.388158 |
| C29 | H50 | 1.082441 |
| C30 | H51 | 1.086137 |
| C30 | H52 | 1.085826 |
| C30 | H53 | 1.086767 |
Solvation input
| CPCM Dielectric | -0.03965772Eh |
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 | -1385.00114228 | Eh |
| Nuclear Repulsion | 2805.95850925 | Eh |
| Electronic Energy | -4190.95965153 | Eh |
| One Electron Energy | -7461.15618408 | Eh |
| Two Electron Energy | 3270.19653256 | Eh |
| Potential Energy | -2764.23750181 | Eh |
| Kinetic Energy | 1379.23635953 | Eh |
| Virial Ratio | 2.00417969 | |
| Dispersion correction | -0.025986319 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.63850 | 28.30208 | -0.33642 |
| y | 11.16234 | -9.61673 | 1.54561 |
| z | -18.52533 | 15.73548 | -2.78985 |
| μ [Debye] | 8.15174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00114228 | Eh |
| Final Single Point Energy | -1385.0271286 | |
| CPCM Dielectric | -0.03965772 | Eh |
| Nuclear Repulsion | 2805.95850925 | Eh |
| Dispersion correction | -0.025986319 | Eh |
Report data
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