GENERAL INFO
| Title: | picarbutrazox_E_CONF155_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401401 |
| 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 | 1.458618 |
| O1 | C15 | 1.324398 |
| O2 | C20 | 1.425354 |
| O2 | N7 | 1.345847 |
| O3 | C15 | 1.210039 |
| N4 | C15 | 1.364809 |
| N4 | C16 | 1.387249 |
| N4 | H40 | 1.011418 |
| N5 | C17 | 1.325444 |
| N5 | C16 | 1.328019 |
| N6 | C22 | 1.341435 |
| N6 | C30 | 1.447640 |
| N6 | N9 | 1.323218 |
| N7 | C18 | 1.274267 |
| N8 | N10 | 1.325244 |
| N8 | C22 | 1.314227 |
| N9 | N10 | 1.274732 |
| C11 | C14 | 1.522200 |
| C11 | C13 | 1.522379 |
| C11 | C12 | 1.521738 |
| C12 | H32 | 1.088149 |
| C12 | H31 | 1.090793 |
| C12 | H33 | 1.091412 |
| C13 | H34 | 1.091441 |
| C13 | H35 | 1.090764 |
| C13 | H36 | 1.088167 |
| C14 | H37 | 1.091302 |
| C14 | H39 | 1.089839 |
| C14 | H38 | 1.091400 |
| C16 | C21 | 1.395555 |
| C17 | C20 | 1.503066 |
| C17 | C23 | 1.386951 |
| C18 | C19 | 1.479696 |
| C18 | C22 | 1.459325 |
| C19 | C25 | 1.392068 |
| C19 | C26 | 1.392858 |
| C20 | H42 | 1.090378 |
| C20 | H41 | 1.092410 |
| C21 | H43 | 1.077074 |
| C21 | C24 | 1.383531 |
| C23 | C24 | 1.385745 |
| C23 | H44 | 1.081955 |
| C24 | H45 | 1.082309 |
| C25 | C27 | 1.386817 |
| C25 | H46 | 1.082365 |
| C26 | C28 | 1.386399 |
| C26 | H47 | 1.082405 |
| C27 | C29 | 1.387730 |
| C27 | H48 | 1.082044 |
| C28 | H49 | 1.082168 |
| C28 | C29 | 1.388212 |
| C29 | H50 | 1.082414 |
| C30 | H51 | 1.086045 |
| C30 | H53 | 1.086223 |
| C30 | H52 | 1.085625 |
Solvation input
| CPCM Dielectric | -0.04045851Eh |
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 | -1385.00052379 | Eh |
| Nuclear Repulsion | 2813.32890615 | Eh |
| Electronic Energy | -4198.32942994 | Eh |
| One Electron Energy | -7476.08969313 | Eh |
| Two Electron Energy | 3277.76026319 | Eh |
| Potential Energy | -2764.24081427 | Eh |
| Kinetic Energy | 1379.24029048 | Eh |
| Virial Ratio | 2.00417638 | |
| Dispersion correction | -0.025679413 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.33372 | 27.27822 | -0.05549 |
| y | 7.32033 | -6.79597 | 0.52436 |
| z | -16.95826 | 13.91927 | -3.03899 |
| μ [Debye] | 7.83990 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00052379 | Eh |
| Final Single Point Energy | -1385.0262032 | |
| CPCM Dielectric | -0.04045851 | Eh |
| Nuclear Repulsion | 2813.32890615 | Eh |
| Dispersion correction | -0.025679413 | Eh |
Report data
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