GENERAL INFO
| Title: | picarbutrazox_Z_CONF383_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400898 |
| 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 | C15 | 1.324727 |
| O1 | C11 | 1.459341 |
| O2 | N7 | 1.352778 |
| O2 | C20 | 1.415839 |
| O3 | C15 | 1.209956 |
| N4 | C15 | 1.365171 |
| N4 | H40 | 1.011292 |
| N4 | C16 | 1.387914 |
| N5 | C16 | 1.327736 |
| N5 | C17 | 1.325501 |
| N6 | N9 | 1.322286 |
| N6 | C22 | 1.335798 |
| N6 | C30 | 1.446626 |
| N7 | C18 | 1.273567 |
| N8 | N10 | 1.327713 |
| N8 | C22 | 1.311439 |
| N9 | N10 | 1.275086 |
| C11 | C12 | 1.522346 |
| C11 | C13 | 1.522284 |
| C11 | C14 | 1.522169 |
| C12 | H33 | 1.091429 |
| C12 | H32 | 1.089757 |
| C12 | H31 | 1.091408 |
| C13 | H34 | 1.088096 |
| C13 | H36 | 1.091351 |
| C13 | H35 | 1.090581 |
| C14 | H38 | 1.091398 |
| C14 | H39 | 1.087984 |
| C14 | H37 | 1.090654 |
| C16 | C21 | 1.395333 |
| C17 | C23 | 1.387112 |
| C17 | C20 | 1.505669 |
| C18 | C19 | 1.471862 |
| C18 | C22 | 1.473658 |
| C19 | C25 | 1.394619 |
| C19 | C26 | 1.397082 |
| C20 | H42 | 1.092351 |
| C20 | H41 | 1.093169 |
| C21 | C24 | 1.382598 |
| C21 | H43 | 1.076756 |
| C23 | C24 | 1.385680 |
| C23 | H44 | 1.081387 |
| C24 | H45 | 1.082346 |
| C25 | H46 | 1.083251 |
| C25 | C27 | 1.387215 |
| C26 | H47 | 1.082002 |
| C26 | C28 | 1.383775 |
| C27 | C29 | 1.386750 |
| C27 | H48 | 1.082090 |
| C28 | C29 | 1.389855 |
| C28 | H49 | 1.082296 |
| C29 | H50 | 1.082294 |
| C30 | H51 | 1.087810 |
| C30 | H53 | 1.085531 |
| C30 | H52 | 1.086999 |
Solvation input
| CPCM Dielectric | -0.03973926Eh |
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 | -1384.99954581 | Eh |
| Nuclear Repulsion | 2745.52466380 | Eh |
| Electronic Energy | -4130.52420961 | Eh |
| One Electron Energy | -7341.24378926 | Eh |
| Two Electron Energy | 3210.71957965 | Eh |
| Potential Energy | -2764.21643161 | Eh |
| Kinetic Energy | 1379.21688580 | Eh |
| Virial Ratio | 2.00419271 | |
| Dispersion correction | -0.025064057 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.35250 | 32.34685 | 0.99436 |
| y | 9.52917 | -8.72995 | 0.79921 |
| z | 16.91860 | -13.91246 | 3.00615 |
| μ [Debye] | 8.30060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99954581 | Eh |
| Final Single Point Energy | -1385.02460987 | |
| CPCM Dielectric | -0.03973926 | Eh |
| Nuclear Repulsion | 2745.5246638 | Eh |
| Dispersion correction | -0.025064057 | Eh |
Report data
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