GENERAL INFO
| Title: | picarbutrazox_E_CONF206_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401387 |
| 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 | 1.324609 |
| O1 | C11 | 1.458647 |
| O2 | C20 | 1.415827 |
| O2 | N7 | 1.349297 |
| O3 | C15 | 1.209816 |
| N4 | H40 | 1.011378 |
| N4 | C15 | 1.365006 |
| N4 | C16 | 1.387063 |
| N5 | C16 | 1.327153 |
| N5 | C17 | 1.325250 |
| N6 | N9 | 1.322876 |
| N6 | C22 | 1.341202 |
| N6 | C30 | 1.447821 |
| N7 | C18 | 1.274729 |
| N8 | C22 | 1.314320 |
| N8 | N10 | 1.325338 |
| N9 | N10 | 1.275315 |
| C11 | C13 | 1.522226 |
| C11 | C12 | 1.522308 |
| C11 | C14 | 1.521988 |
| C12 | H32 | 1.089866 |
| C12 | H33 | 1.091392 |
| C12 | H31 | 1.091485 |
| C13 | H34 | 1.091243 |
| C13 | H36 | 1.090682 |
| C13 | H35 | 1.088001 |
| C14 | H39 | 1.088194 |
| C14 | H37 | 1.090628 |
| C14 | H38 | 1.091236 |
| C16 | C21 | 1.395994 |
| C17 | C20 | 1.504547 |
| C17 | C23 | 1.386794 |
| C18 | C22 | 1.459651 |
| C18 | C19 | 1.478927 |
| C19 | C26 | 1.393267 |
| C19 | C25 | 1.392842 |
| C20 | H41 | 1.092417 |
| C20 | H42 | 1.093309 |
| C21 | H43 | 1.076765 |
| C21 | C24 | 1.382672 |
| C23 | H44 | 1.081060 |
| C23 | C24 | 1.386546 |
| C24 | H45 | 1.082414 |
| C25 | C27 | 1.386359 |
| C25 | H46 | 1.082880 |
| C26 | C28 | 1.386224 |
| C26 | H47 | 1.082485 |
| C27 | H48 | 1.082329 |
| C27 | C29 | 1.388066 |
| C28 | H49 | 1.082361 |
| C28 | C29 | 1.388491 |
| C29 | H50 | 1.082377 |
| C30 | H51 | 1.086727 |
| C30 | H53 | 1.086546 |
| C30 | H52 | 1.085558 |
Solvation input
| CPCM Dielectric | -0.03952983Eh |
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 | -1385.00235910 | Eh |
| Nuclear Repulsion | 2755.94826351 | Eh |
| Electronic Energy | -4140.95062260 | Eh |
| One Electron Energy | -7361.07163314 | Eh |
| Two Electron Energy | 3220.12101054 | Eh |
| Potential Energy | -2764.22768865 | Eh |
| Kinetic Energy | 1379.22532956 | Eh |
| Virial Ratio | 2.00418860 | |
| Dispersion correction | -0.025156496 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.88283 | 31.16098 | -1.72185 |
| y | 19.80422 | -16.91614 | 2.88809 |
| z | -15.40209 | 14.93800 | -0.46409 |
| μ [Debye] | 8.62760 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0023591 | Eh |
| Final Single Point Energy | -1385.02751559 | |
| CPCM Dielectric | -0.03952983 | Eh |
| Nuclear Repulsion | 2755.94826351 | Eh |
| Dispersion correction | -0.025156496 | Eh |
Report data
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