GENERAL INFO
| Title: | picarbutrazox_Z_CONF192_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400970 |
| 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 | 1.324615 |
| O1 | C11 | 1.458243 |
| O2 | N7 | 1.353558 |
| O2 | C20 | 1.417197 |
| O3 | C15 | 1.210109 |
| N4 | H40 | 1.011246 |
| N4 | C16 | 1.387307 |
| N4 | C15 | 1.364850 |
| N5 | C17 | 1.324978 |
| N5 | C16 | 1.327809 |
| N6 | C30 | 1.445773 |
| N6 | N9 | 1.321716 |
| N6 | C22 | 1.335093 |
| N7 | C18 | 1.273828 |
| N8 | N10 | 1.329835 |
| N8 | C22 | 1.310948 |
| N9 | N10 | 1.274519 |
| C11 | C12 | 1.522026 |
| C11 | C14 | 1.522419 |
| C11 | C13 | 1.522021 |
| C12 | H32 | 1.091378 |
| C12 | H33 | 1.089817 |
| C12 | H31 | 1.091321 |
| C13 | H34 | 1.088185 |
| C13 | H36 | 1.091463 |
| C13 | H35 | 1.090834 |
| C14 | H38 | 1.091417 |
| C14 | H39 | 1.088169 |
| C14 | H37 | 1.090813 |
| C16 | C21 | 1.395455 |
| C17 | C23 | 1.387115 |
| C17 | C20 | 1.504718 |
| C18 | C19 | 1.473213 |
| C18 | C22 | 1.474297 |
| C19 | C25 | 1.394125 |
| C19 | C26 | 1.398711 |
| C20 | H41 | 1.092075 |
| C20 | H42 | 1.092797 |
| C21 | C24 | 1.383291 |
| C21 | H43 | 1.076858 |
| C23 | H44 | 1.081413 |
| C23 | C24 | 1.385899 |
| C24 | H45 | 1.082362 |
| C25 | C27 | 1.387944 |
| C25 | H46 | 1.081498 |
| C26 | H47 | 1.081709 |
| C26 | C28 | 1.382610 |
| C27 | H48 | 1.082155 |
| C27 | C29 | 1.385546 |
| C28 | H49 | 1.082267 |
| C28 | C29 | 1.390346 |
| C29 | H50 | 1.082292 |
| C30 | H53 | 1.085638 |
| C30 | H51 | 1.087288 |
| C30 | H52 | 1.086100 |
Solvation input
| CPCM Dielectric | -0.03914373Eh |
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 | -1385.00077597 | Eh |
| Nuclear Repulsion | 2748.91284624 | Eh |
| Electronic Energy | -4133.91362222 | Eh |
| One Electron Energy | -7347.54794941 | Eh |
| Two Electron Energy | 3213.63432720 | Eh |
| Potential Energy | -2764.22417874 | Eh |
| Kinetic Energy | 1379.22340277 | Eh |
| Virial Ratio | 2.00418886 | |
| Dispersion correction | -0.024687360 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.81231 | 36.26998 | -1.54233 |
| y | 14.64696 | -12.73891 | 1.90805 |
| z | 1.06796 | -3.45613 | -2.38816 |
| μ [Debye] | 8.70275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00077597 | Eh |
| Final Single Point Energy | -1385.02546333 | |
| CPCM Dielectric | -0.03914373 | Eh |
| Nuclear Repulsion | 2748.91284624 | Eh |
| Dispersion correction | -0.024687360 | Eh |
Report data
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