GENERAL INFO
| Title: | picarbutrazox_Z_CONF442_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400885 |
| 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 | 1.459340 |
| O1 | C15 | 1.324185 |
| O2 | C20 | 1.427966 |
| O2 | N7 | 1.348075 |
| O3 | C15 | 1.209757 |
| N4 | H40 | 1.011286 |
| N4 | C16 | 1.387220 |
| N4 | C15 | 1.365315 |
| N5 | C16 | 1.326524 |
| N5 | C17 | 1.327584 |
| N6 | C22 | 1.336306 |
| N6 | N9 | 1.321463 |
| N6 | C30 | 1.446405 |
| N7 | C18 | 1.275177 |
| N8 | C22 | 1.311081 |
| N8 | N10 | 1.329288 |
| N9 | N10 | 1.274798 |
| C11 | C14 | 1.521927 |
| C11 | C13 | 1.522209 |
| C11 | C12 | 1.522355 |
| C12 | H32 | 1.091449 |
| C12 | H33 | 1.088090 |
| C12 | H31 | 1.090833 |
| C13 | H34 | 1.091322 |
| C13 | H36 | 1.091308 |
| C13 | H35 | 1.089802 |
| C14 | H37 | 1.090809 |
| C14 | H38 | 1.088013 |
| C14 | H39 | 1.091380 |
| C16 | C21 | 1.397394 |
| C17 | C23 | 1.385004 |
| C17 | C20 | 1.499693 |
| C18 | C19 | 1.473751 |
| C18 | C22 | 1.474016 |
| C19 | C26 | 1.398832 |
| C19 | C25 | 1.394389 |
| C20 | H42 | 1.093057 |
| C20 | H41 | 1.091824 |
| C21 | H43 | 1.077054 |
| C21 | C24 | 1.381789 |
| C23 | C24 | 1.387275 |
| C23 | H44 | 1.081627 |
| C24 | H45 | 1.082234 |
| C25 | C27 | 1.388175 |
| C25 | H46 | 1.081370 |
| C26 | C28 | 1.382816 |
| C26 | H47 | 1.081685 |
| C27 | H48 | 1.082189 |
| C27 | C29 | 1.385475 |
| C28 | H49 | 1.082369 |
| C28 | C29 | 1.390345 |
| C29 | H50 | 1.082353 |
| C30 | H52 | 1.087631 |
| C30 | H53 | 1.086167 |
| C30 | H51 | 1.086035 |
Solvation input
| CPCM Dielectric | -0.03852910Eh |
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 | -1384.99956504 | Eh |
| Nuclear Repulsion | 2747.09984702 | Eh |
| Electronic Energy | -4132.09941205 | Eh |
| One Electron Energy | -7343.54272522 | Eh |
| Two Electron Energy | 3211.44331317 | Eh |
| Potential Energy | -2764.21907060 | Eh |
| Kinetic Energy | 1379.21950556 | Eh |
| Virial Ratio | 2.00419082 | |
| Dispersion correction | -0.024421707 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.76135 | 33.40402 | -1.35733 |
| y | 7.74992 | -6.16334 | 1.58658 |
| z | 13.02856 | -10.28754 | 2.74102 |
| μ [Debye] | 8.75824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99956504 | Eh |
| Final Single Point Energy | -1385.02398674 | |
| CPCM Dielectric | -0.0385291 | Eh |
| Nuclear Repulsion | 2747.09984702 | Eh |
| Dispersion correction | -0.024421707 | Eh |
Report data
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