GENERAL INFO
| Title: | picarbutrazox_Z_CONF131_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400986 |
| 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 | 1.457839 |
| O1 | C15 | 1.324219 |
| O2 | C20 | 1.410360 |
| O2 | N7 | 1.351428 |
| O3 | C15 | 1.209823 |
| N4 | C16 | 1.386867 |
| N4 | H40 | 1.011067 |
| N4 | C15 | 1.364779 |
| N5 | C16 | 1.328649 |
| N5 | C17 | 1.321184 |
| N6 | N9 | 1.321956 |
| N6 | C30 | 1.446677 |
| N6 | C22 | 1.335148 |
| N7 | C18 | 1.273280 |
| N8 | N10 | 1.329634 |
| N8 | C22 | 1.311024 |
| N9 | N10 | 1.274196 |
| C11 | C14 | 1.521760 |
| C11 | C12 | 1.522051 |
| C11 | C13 | 1.522035 |
| C12 | H32 | 1.091575 |
| C12 | H31 | 1.090948 |
| C12 | H33 | 1.088009 |
| C13 | H36 | 1.091445 |
| C13 | H34 | 1.089917 |
| C13 | H35 | 1.091437 |
| C14 | H37 | 1.091058 |
| C14 | H38 | 1.088560 |
| C14 | H39 | 1.091630 |
| C16 | C21 | 1.393650 |
| C17 | C20 | 1.507627 |
| C17 | C23 | 1.388021 |
| C18 | C22 | 1.475201 |
| C18 | C19 | 1.473910 |
| C19 | C25 | 1.398166 |
| C19 | C26 | 1.394040 |
| C20 | H42 | 1.091918 |
| C20 | H41 | 1.094132 |
| C21 | C24 | 1.384752 |
| C21 | H43 | 1.076877 |
| C23 | H44 | 1.082073 |
| C23 | C24 | 1.384436 |
| C24 | H45 | 1.082349 |
| C25 | C27 | 1.383228 |
| C25 | H46 | 1.081845 |
| C26 | H47 | 1.081686 |
| C26 | C28 | 1.387937 |
| C27 | C29 | 1.390003 |
| C27 | H48 | 1.082292 |
| C28 | H49 | 1.082169 |
| C28 | C29 | 1.386087 |
| C29 | H50 | 1.082351 |
| C30 | H52 | 1.086409 |
| C30 | H51 | 1.085783 |
| C30 | H53 | 1.087997 |
Solvation input
| CPCM Dielectric | -0.04007955Eh |
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 | -1384.99882720 | Eh |
| Nuclear Repulsion | 2885.92143898 | Eh |
| Electronic Energy | -4270.92026618 | Eh |
| One Electron Energy | -7620.81890776 | Eh |
| Two Electron Energy | 3349.89864158 | Eh |
| Potential Energy | -2764.23493686 | Eh |
| Kinetic Energy | 1379.23610965 | Eh |
| Virial Ratio | 2.00417820 | |
| Dispersion correction | -0.026350198 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.45221 | 28.26556 | -2.18665 |
| y | 13.05550 | -12.82634 | 0.22916 |
| z | 12.70519 | -10.67699 | 2.02820 |
| μ [Debye] | 7.60315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.9988272 | Eh |
| Final Single Point Energy | -1385.0251774 | |
| CPCM Dielectric | -0.04007955 | Eh |
| Nuclear Repulsion | 2885.92143898 | Eh |
| Dispersion correction | -0.026350198 | Eh |
Report data
This HTML file
