GENERAL INFO
| Title: | picarbutrazox_Z_CONF352_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400908 |
| 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 | 1.458676 |
| O1 | C15 | 1.324260 |
| O2 | C20 | 1.420463 |
| O2 | N7 | 1.346948 |
| O3 | C15 | 1.209932 |
| N4 | H40 | 1.011364 |
| N4 | C16 | 1.386751 |
| N4 | C15 | 1.365100 |
| N5 | C16 | 1.326306 |
| N5 | C17 | 1.325800 |
| N6 | C22 | 1.336199 |
| N6 | N9 | 1.321579 |
| N6 | C30 | 1.446204 |
| N7 | C18 | 1.274726 |
| N8 | C22 | 1.311357 |
| N8 | N10 | 1.329382 |
| N9 | N10 | 1.274631 |
| C11 | C14 | 1.522003 |
| C11 | C12 | 1.522072 |
| C11 | C13 | 1.521765 |
| C12 | H31 | 1.091395 |
| C12 | H32 | 1.089759 |
| C12 | H33 | 1.091242 |
| C13 | H36 | 1.088202 |
| C13 | H34 | 1.090780 |
| C13 | H35 | 1.091399 |
| C14 | H39 | 1.090858 |
| C14 | H37 | 1.091482 |
| C14 | H38 | 1.088172 |
| C16 | C21 | 1.396108 |
| C17 | C23 | 1.386669 |
| C17 | C20 | 1.500427 |
| C18 | C19 | 1.473937 |
| C18 | C22 | 1.474235 |
| C19 | C25 | 1.394184 |
| C19 | C26 | 1.398535 |
| C20 | H42 | 1.091669 |
| C20 | H41 | 1.095820 |
| C21 | C24 | 1.382327 |
| C21 | H43 | 1.076898 |
| C23 | C24 | 1.387374 |
| C23 | H44 | 1.080862 |
| C24 | H45 | 1.082325 |
| C25 | C27 | 1.388136 |
| C25 | H46 | 1.081398 |
| C26 | C28 | 1.382903 |
| C26 | H47 | 1.081661 |
| C27 | H48 | 1.082158 |
| C27 | C29 | 1.385691 |
| C28 | C29 | 1.390065 |
| C28 | H49 | 1.082281 |
| C29 | H50 | 1.082245 |
| C30 | H52 | 1.085152 |
| C30 | H51 | 1.086466 |
| C30 | H53 | 1.085248 |
Solvation input
| CPCM Dielectric | -0.03752540Eh |
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 | -1384.99889078 | Eh |
| Nuclear Repulsion | 2710.39511195 | Eh |
| Electronic Energy | -4095.39400273 | Eh |
| One Electron Energy | -7269.71237513 | Eh |
| Two Electron Energy | 3174.31837240 | Eh |
| Potential Energy | -2764.22492282 | Eh |
| Kinetic Energy | 1379.22603204 | Eh |
| Virial Ratio | 2.00418558 | |
| Dispersion correction | -0.024712630 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.37897 | 38.35757 | -2.02140 |
| y | 12.33126 | -9.50443 | 2.82683 |
| z | 1.82625 | -1.73448 | 0.09178 |
| μ [Debye] | 8.83634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99889078 | Eh |
| Final Single Point Energy | -1385.02360341 | |
| CPCM Dielectric | -0.0375254 | Eh |
| Nuclear Repulsion | 2710.39511195 | Eh |
| Dispersion correction | -0.024712630 | Eh |
Report data
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