GENERAL INFO
| Title: | picarbutrazox_E_CONF465_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401282 |
| 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 | 1.458409 |
| O1 | C15 | 1.323847 |
| O2 | N7 | 1.345520 |
| O2 | C20 | 1.421953 |
| O3 | C15 | 1.209955 |
| N4 | C16 | 1.386158 |
| N4 | H40 | 1.011501 |
| N4 | C15 | 1.365318 |
| N5 | C16 | 1.324679 |
| N5 | C17 | 1.326861 |
| N6 | C30 | 1.447743 |
| N6 | N9 | 1.322654 |
| N6 | C22 | 1.340937 |
| N7 | C18 | 1.274441 |
| N8 | N10 | 1.325547 |
| N8 | C22 | 1.313779 |
| N9 | N10 | 1.275019 |
| C11 | C13 | 1.522399 |
| C11 | C14 | 1.522196 |
| C11 | C12 | 1.522071 |
| C12 | H33 | 1.091123 |
| C12 | H32 | 1.088393 |
| C12 | H31 | 1.091583 |
| C13 | H35 | 1.089899 |
| C13 | H34 | 1.091351 |
| C13 | H36 | 1.091398 |
| C14 | H38 | 1.088787 |
| C14 | H37 | 1.091243 |
| C14 | H39 | 1.091633 |
| C16 | C21 | 1.398563 |
| C17 | C23 | 1.383491 |
| C17 | C20 | 1.502881 |
| C18 | C19 | 1.478864 |
| C18 | C22 | 1.460060 |
| C19 | C26 | 1.392706 |
| C19 | C25 | 1.392945 |
| C20 | H41 | 1.090970 |
| C20 | H42 | 1.092985 |
| C21 | H43 | 1.077327 |
| C21 | C24 | 1.381298 |
| C23 | H44 | 1.081570 |
| C23 | C24 | 1.389056 |
| C24 | H45 | 1.082273 |
| C25 | C27 | 1.386476 |
| C25 | H46 | 1.081963 |
| C26 | H47 | 1.082317 |
| C26 | C28 | 1.386283 |
| C27 | H48 | 1.082006 |
| C27 | C29 | 1.387900 |
| C28 | H49 | 1.082091 |
| C28 | C29 | 1.387970 |
| C29 | H50 | 1.082396 |
| C30 | H51 | 1.085652 |
| C30 | H53 | 1.086794 |
| C30 | H52 | 1.085841 |
Solvation input
| CPCM Dielectric | -0.04229107Eh |
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 | -1385.00117051 | Eh |
| Nuclear Repulsion | 2840.54399814 | Eh |
| Electronic Energy | -4225.54516866 | Eh |
| One Electron Energy | -7530.85292349 | Eh |
| Two Electron Energy | 3305.30775483 | Eh |
| Potential Energy | -2764.24270295 | Eh |
| Kinetic Energy | 1379.24153243 | Eh |
| Virial Ratio | 2.00417595 | |
| Dispersion correction | -0.025668489 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.17885 | 31.19255 | -0.98629 |
| y | 0.17811 | -0.81831 | -0.64020 |
| z | -12.07426 | 9.12275 | -2.95151 |
| μ [Debye] | 8.07558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00117051 | Eh |
| Final Single Point Energy | -1385.026839 | |
| CPCM Dielectric | -0.04229107 | Eh |
| Nuclear Repulsion | 2840.54399814 | Eh |
| Dispersion correction | -0.025668489 | Eh |
Report data
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