GENERAL INFO
| Title: | picarbutrazox_Z_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400892 |
| 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 | 1.454496 |
| O1 | C15 | 1.326675 |
| O2 | N7 | 1.362210 |
| O2 | C20 | 1.412438 |
| O3 | C15 | 1.211064 |
| N4 | C15 | 1.360487 |
| N4 | H40 | 1.020932 |
| N4 | C16 | 1.385396 |
| N5 | C16 | 1.326309 |
| N5 | C17 | 1.318221 |
| N6 | C22 | 1.332593 |
| N6 | C30 | 1.446201 |
| N6 | N9 | 1.323866 |
| N7 | C18 | 1.272518 |
| N8 | N10 | 1.329781 |
| N8 | C22 | 1.311687 |
| N9 | N10 | 1.272823 |
| C11 | C13 | 1.522301 |
| C11 | C14 | 1.522314 |
| C11 | C12 | 1.521874 |
| C12 | H32 | 1.091324 |
| C12 | H33 | 1.090694 |
| C12 | H31 | 1.088219 |
| C13 | H36 | 1.091534 |
| C13 | H34 | 1.090772 |
| C13 | H35 | 1.088073 |
| C14 | H37 | 1.091509 |
| C14 | H39 | 1.091427 |
| C14 | H38 | 1.089777 |
| C16 | C21 | 1.394408 |
| C17 | C23 | 1.388033 |
| C17 | C20 | 1.509810 |
| C18 | C22 | 1.476074 |
| C18 | C19 | 1.472477 |
| C19 | C26 | 1.397219 |
| C19 | C25 | 1.394775 |
| C20 | H42 | 1.091816 |
| C20 | H41 | 1.094838 |
| C21 | H43 | 1.077537 |
| C21 | C24 | 1.386368 |
| C23 | H44 | 1.082158 |
| C23 | C24 | 1.386294 |
| C24 | H45 | 1.082529 |
| C25 | C27 | 1.386684 |
| C25 | H46 | 1.081665 |
| C26 | C28 | 1.383849 |
| C26 | H47 | 1.081945 |
| C27 | H48 | 1.082125 |
| C27 | C29 | 1.386513 |
| C28 | H49 | 1.082209 |
| C28 | C29 | 1.389472 |
| C29 | H50 | 1.082104 |
| C30 | H51 | 1.085157 |
| C30 | H53 | 1.087151 |
| C30 | H52 | 1.086719 |
Solvation input
| CPCM Dielectric | -0.03695293Eh |
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 | -1384.99665929 | Eh |
| Nuclear Repulsion | 2988.90256233 | Eh |
| Electronic Energy | -4373.89922162 | Eh |
| One Electron Energy | -7829.37502651 | Eh |
| Two Electron Energy | 3455.47580489 | Eh |
| Potential Energy | -2764.25203122 | Eh |
| Kinetic Energy | 1379.25537193 | Eh |
| Virial Ratio | 2.00416260 | |
| Dispersion correction | -0.028103858 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.86887 | 16.70723 | 2.83836 |
| y | 14.22754 | -13.97676 | 0.25078 |
| z | 6.56960 | -6.44928 | 0.12032 |
| μ [Debye] | 7.24910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99665929 | Eh |
| Final Single Point Energy | -1385.02476315 | |
| CPCM Dielectric | -0.03695293 | Eh |
| Nuclear Repulsion | 2988.90256233 | Eh |
| Dispersion correction | -0.028103858 | Eh |
Report data
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