GENERAL INFO
| Title: | picarbutrazox_E_CONF342_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401326 |
| 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 | 1.459214 |
| O1 | C15 | 1.323882 |
| O2 | C20 | 1.424502 |
| O2 | N7 | 1.344406 |
| O3 | C15 | 1.209804 |
| N4 | C16 | 1.387497 |
| N4 | C15 | 1.365462 |
| N4 | H40 | 1.011249 |
| N5 | C16 | 1.325058 |
| N5 | C17 | 1.328786 |
| N6 | N9 | 1.322746 |
| N6 | C30 | 1.447974 |
| N6 | C22 | 1.341948 |
| N7 | C18 | 1.274360 |
| N8 | C22 | 1.314315 |
| N8 | N10 | 1.325114 |
| N9 | N10 | 1.274848 |
| C11 | C12 | 1.521771 |
| C11 | C14 | 1.522373 |
| C11 | C13 | 1.521983 |
| C12 | H32 | 1.090759 |
| C12 | H33 | 1.091305 |
| C12 | H31 | 1.088197 |
| C13 | H36 | 1.091387 |
| C13 | H35 | 1.091290 |
| C13 | H34 | 1.089814 |
| C14 | H38 | 1.090802 |
| C14 | H39 | 1.087711 |
| C14 | H37 | 1.091453 |
| C16 | C21 | 1.399289 |
| C17 | C20 | 1.502052 |
| C17 | C23 | 1.383764 |
| C18 | C19 | 1.479922 |
| C18 | C22 | 1.459515 |
| C19 | C26 | 1.393235 |
| C19 | C25 | 1.392392 |
| C20 | H42 | 1.090299 |
| C20 | H41 | 1.092908 |
| C21 | H43 | 1.076860 |
| C21 | C24 | 1.380344 |
| C23 | C24 | 1.388526 |
| C23 | H44 | 1.081517 |
| C24 | H45 | 1.082358 |
| C25 | H46 | 1.082494 |
| C25 | C27 | 1.386649 |
| C26 | H47 | 1.082828 |
| C26 | C28 | 1.386633 |
| C27 | H48 | 1.082302 |
| C27 | C29 | 1.387991 |
| C28 | H49 | 1.082322 |
| C28 | C29 | 1.388564 |
| C29 | H50 | 1.082464 |
| C30 | H51 | 1.085663 |
| C30 | H53 | 1.086225 |
| C30 | H52 | 1.086672 |
Solvation input
| CPCM Dielectric | -0.04177624Eh |
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 | -1385.00120442 | Eh |
| Nuclear Repulsion | 2806.61903385 | Eh |
| Electronic Energy | -4191.62023827 | Eh |
| One Electron Energy | -7462.95608188 | Eh |
| Two Electron Energy | 3271.33584361 | Eh |
| Potential Energy | -2764.23706080 | Eh |
| Kinetic Energy | 1379.23585637 | Eh |
| Virial Ratio | 2.00418010 | |
| Dispersion correction | -0.025322800 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.28368 | 26.31494 | 0.03126 |
| y | 23.90640 | -21.39377 | 2.51263 |
| z | -6.92153 | 4.79749 | -2.12404 |
| μ [Debye] | 8.36319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00120442 | Eh |
| Final Single Point Energy | -1385.02652722 | |
| CPCM Dielectric | -0.04177624 | Eh |
| Nuclear Repulsion | 2806.61903385 | Eh |
| Dispersion correction | -0.025322800 | Eh |
Report data
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