GENERAL INFO
| Title: | picarbutrazox_Z_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400905 |
| 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 | 1.455597 |
| O1 | C15 | 1.326699 |
| O2 | C20 | 1.412473 |
| O2 | N7 | 1.361492 |
| O3 | C15 | 1.211253 |
| N4 | C16 | 1.386260 |
| N4 | H40 | 1.020975 |
| N4 | C15 | 1.360935 |
| N5 | C16 | 1.326490 |
| N5 | C17 | 1.318314 |
| N6 | C22 | 1.332378 |
| N6 | C30 | 1.446666 |
| N6 | N9 | 1.323793 |
| N7 | C18 | 1.272983 |
| N8 | N10 | 1.329831 |
| N8 | C22 | 1.311986 |
| N9 | N10 | 1.273083 |
| C11 | C12 | 1.522684 |
| C11 | C14 | 1.522861 |
| C11 | C13 | 1.521949 |
| C12 | H31 | 1.091038 |
| C12 | H32 | 1.087939 |
| C12 | H33 | 1.091591 |
| C13 | H36 | 1.091438 |
| C13 | H34 | 1.090974 |
| C13 | H35 | 1.088380 |
| C14 | H39 | 1.090000 |
| C14 | H38 | 1.091348 |
| C14 | H37 | 1.091558 |
| C16 | C21 | 1.394960 |
| C17 | C23 | 1.387923 |
| C17 | C20 | 1.509662 |
| C18 | C22 | 1.475763 |
| C18 | C19 | 1.472287 |
| C19 | C25 | 1.397569 |
| C19 | C26 | 1.394711 |
| C20 | H41 | 1.091875 |
| C20 | H42 | 1.094732 |
| C21 | C24 | 1.386219 |
| C21 | H43 | 1.077252 |
| C23 | H44 | 1.082180 |
| C23 | C24 | 1.386283 |
| C24 | H45 | 1.082587 |
| C25 | C27 | 1.383752 |
| C25 | H46 | 1.081879 |
| C26 | H47 | 1.081798 |
| C26 | C28 | 1.387061 |
| C27 | H48 | 1.082238 |
| C27 | C29 | 1.389859 |
| C28 | H49 | 1.082082 |
| C28 | C29 | 1.386596 |
| C29 | H50 | 1.082340 |
| C30 | H52 | 1.084594 |
| C30 | H53 | 1.086862 |
| C30 | H51 | 1.086256 |
Solvation input
| CPCM Dielectric | -0.03704527Eh |
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 | -1384.99714497 | Eh |
| Nuclear Repulsion | 2979.63964471 | Eh |
| Electronic Energy | -4364.63678968 | Eh |
| One Electron Energy | -7810.89156503 | Eh |
| Two Electron Energy | 3446.25477535 | Eh |
| Potential Energy | -2764.23724533 | Eh |
| Kinetic Energy | 1379.24010036 | Eh |
| Virial Ratio | 2.00417407 | |
| Dispersion correction | -0.027861486 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.06503 | 17.87850 | 2.81348 |
| y | 12.34860 | -12.15015 | 0.19845 |
| z | -7.12682 | 6.78394 | -0.34288 |
| μ [Debye] | 7.22184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99714497 | Eh |
| Final Single Point Energy | -1385.02500646 | |
| CPCM Dielectric | -0.03704527 | Eh |
| Nuclear Repulsion | 2979.63964471 | Eh |
| Dispersion correction | -0.027861486 | Eh |
Report data
This HTML file
