GENERAL INFO
| Title: | picarbutrazox_Z_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400872 |
| 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 | 1.459552 |
| O1 | C15 | 1.324360 |
| O2 | N7 | 1.350097 |
| O2 | C20 | 1.426578 |
| O3 | C15 | 1.210174 |
| N4 | C16 | 1.387677 |
| N4 | H40 | 1.011483 |
| N4 | C15 | 1.365447 |
| N5 | C16 | 1.325127 |
| N5 | C17 | 1.328730 |
| N6 | C30 | 1.446243 |
| N6 | N9 | 1.321317 |
| N6 | C22 | 1.336079 |
| N7 | C18 | 1.273990 |
| N8 | C22 | 1.311372 |
| N8 | N10 | 1.329610 |
| N9 | N10 | 1.274859 |
| C11 | C14 | 1.521861 |
| C11 | C12 | 1.522391 |
| C11 | C13 | 1.522308 |
| C12 | H32 | 1.089923 |
| C12 | H31 | 1.091283 |
| C12 | H33 | 1.091487 |
| C13 | H34 | 1.091492 |
| C13 | H35 | 1.087819 |
| C13 | H36 | 1.090753 |
| C14 | H39 | 1.088387 |
| C14 | H37 | 1.090807 |
| C14 | H38 | 1.091348 |
| C16 | C21 | 1.398840 |
| C17 | C23 | 1.383989 |
| C17 | C20 | 1.501453 |
| C18 | C19 | 1.474312 |
| C18 | C22 | 1.474110 |
| C19 | C26 | 1.394236 |
| C19 | C25 | 1.398572 |
| C20 | H42 | 1.089817 |
| C20 | H41 | 1.092136 |
| C21 | C24 | 1.380829 |
| C21 | H43 | 1.076879 |
| C23 | H44 | 1.081334 |
| C23 | C24 | 1.388579 |
| C24 | H45 | 1.082351 |
| C25 | H46 | 1.081930 |
| C25 | C27 | 1.382895 |
| C26 | H47 | 1.081547 |
| C26 | C28 | 1.388090 |
| C27 | H48 | 1.082351 |
| C27 | C29 | 1.390185 |
| C28 | H49 | 1.082193 |
| C28 | C29 | 1.385582 |
| C29 | H50 | 1.082321 |
| C30 | H53 | 1.086438 |
| C30 | H51 | 1.086863 |
| C30 | H52 | 1.087573 |
Solvation input
| CPCM Dielectric | -0.03840459Eh |
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 | -1385.00016005 | Eh |
| Nuclear Repulsion | 2824.77624640 | Eh |
| Electronic Energy | -4209.77640645 | Eh |
| One Electron Energy | -7498.50053213 | Eh |
| Two Electron Energy | 3288.72412569 | Eh |
| Potential Energy | -2764.21904113 | Eh |
| Kinetic Energy | 1379.21888108 | Eh |
| Virial Ratio | 2.00419171 | |
| Dispersion correction | -0.026248988 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.89233 | 31.99474 | -1.89758 |
| y | 5.59572 | -5.76489 | -0.16916 |
| z | 13.09274 | -10.55803 | 2.53471 |
| μ [Debye] | 8.05962 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00016005 | Eh |
| Final Single Point Energy | -1385.02640904 | |
| CPCM Dielectric | -0.03840459 | Eh |
| Nuclear Repulsion | 2824.7762464 | Eh |
| Dispersion correction | -0.026248988 | Eh |
Report data
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