GENERAL INFO
| Title: | picarbutrazox_Z_CONF207_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400961 |
| 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 | 1.324918 |
| O1 | C11 | 1.458366 |
| O2 | N7 | 1.354497 |
| O2 | C20 | 1.418305 |
| O3 | C15 | 1.210056 |
| N4 | H40 | 1.011250 |
| N4 | C16 | 1.387528 |
| N4 | C15 | 1.364925 |
| N5 | C17 | 1.324826 |
| N5 | C16 | 1.328250 |
| N6 | N9 | 1.321801 |
| N6 | C22 | 1.334978 |
| N6 | C30 | 1.445292 |
| N7 | C18 | 1.273727 |
| N8 | N10 | 1.329702 |
| N8 | C22 | 1.310811 |
| N9 | N10 | 1.274597 |
| C11 | C13 | 1.522157 |
| C11 | C12 | 1.522034 |
| C11 | C14 | 1.522192 |
| C12 | H31 | 1.091369 |
| C12 | H32 | 1.089768 |
| C12 | H33 | 1.091328 |
| C13 | H35 | 1.090637 |
| C13 | H36 | 1.091302 |
| C13 | H34 | 1.087972 |
| C14 | H37 | 1.091351 |
| C14 | H38 | 1.087986 |
| C14 | H39 | 1.090663 |
| C16 | C21 | 1.395302 |
| C17 | C23 | 1.387366 |
| C17 | C20 | 1.504805 |
| C18 | C19 | 1.473152 |
| C18 | C22 | 1.474188 |
| C19 | C25 | 1.394070 |
| C19 | C26 | 1.398863 |
| C20 | H41 | 1.091928 |
| C20 | H42 | 1.092757 |
| C21 | C24 | 1.383427 |
| C21 | H43 | 1.076788 |
| C23 | H44 | 1.081564 |
| C23 | C24 | 1.385425 |
| C24 | H45 | 1.082326 |
| C25 | C27 | 1.387852 |
| C25 | H46 | 1.081500 |
| C26 | C28 | 1.382363 |
| C26 | H47 | 1.081614 |
| C27 | H48 | 1.082068 |
| C27 | C29 | 1.385358 |
| C28 | H49 | 1.082218 |
| C28 | C29 | 1.390289 |
| C29 | H50 | 1.082143 |
| C30 | H51 | 1.086250 |
| C30 | H52 | 1.085583 |
| C30 | H53 | 1.087236 |
Solvation input
| CPCM Dielectric | -0.03922588Eh |
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 | -1385.00048182 | Eh |
| Nuclear Repulsion | 2757.83927228 | Eh |
| Electronic Energy | -4142.83975410 | Eh |
| One Electron Energy | -7365.46387458 | Eh |
| Two Electron Energy | 3222.62412049 | Eh |
| Potential Energy | -2764.22774749 | Eh |
| Kinetic Energy | 1379.22726567 | Eh |
| Virial Ratio | 2.00418583 | |
| Dispersion correction | -0.024795769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.41352 | 35.87571 | -1.53781 |
| y | 14.89531 | -13.09777 | 1.79755 |
| z | 0.96907 | -3.39246 | -2.42340 |
| μ [Debye] | 8.60799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00048182 | Eh |
| Final Single Point Energy | -1385.02527759 | |
| CPCM Dielectric | -0.03922588 | Eh |
| Nuclear Repulsion | 2757.83927228 | Eh |
| Dispersion correction | -0.024795769 | Eh |
Report data
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