GENERAL INFO
| Title: | picarbutrazox_Z_CONF351_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400909 |
| 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 | 1.458321 |
| O1 | C15 | 1.324631 |
| O2 | N7 | 1.349413 |
| O2 | C20 | 1.419915 |
| O3 | C15 | 1.209600 |
| N4 | H40 | 1.011278 |
| N4 | C15 | 1.365367 |
| N4 | C16 | 1.386673 |
| N5 | C17 | 1.325813 |
| N5 | C16 | 1.326731 |
| N6 | C30 | 1.445621 |
| N6 | C22 | 1.335261 |
| N6 | N9 | 1.321661 |
| N7 | C18 | 1.275015 |
| N8 | C22 | 1.311101 |
| N8 | N10 | 1.329706 |
| N9 | N10 | 1.275085 |
| C11 | C13 | 1.522084 |
| C11 | C12 | 1.522577 |
| C11 | C14 | 1.522007 |
| C12 | H33 | 1.091348 |
| C12 | H31 | 1.089762 |
| C12 | H32 | 1.091490 |
| C13 | H35 | 1.090753 |
| C13 | H34 | 1.088236 |
| C13 | H36 | 1.091423 |
| C14 | H38 | 1.091350 |
| C14 | H37 | 1.090832 |
| C14 | H39 | 1.088198 |
| C16 | C21 | 1.395980 |
| C17 | C23 | 1.386993 |
| C17 | C20 | 1.501491 |
| C18 | C22 | 1.474343 |
| C18 | C19 | 1.472023 |
| C19 | C25 | 1.394383 |
| C19 | C26 | 1.399184 |
| C20 | H41 | 1.092434 |
| C20 | H42 | 1.095606 |
| C21 | C24 | 1.382176 |
| C21 | H43 | 1.077084 |
| C23 | C24 | 1.387341 |
| C23 | H44 | 1.080804 |
| C24 | H45 | 1.082412 |
| C25 | C27 | 1.388044 |
| C25 | H46 | 1.081505 |
| C26 | C28 | 1.382358 |
| C26 | H47 | 1.081752 |
| C27 | C29 | 1.385258 |
| C27 | H48 | 1.082156 |
| C28 | C29 | 1.390574 |
| C28 | H49 | 1.082307 |
| C29 | H50 | 1.082286 |
| C30 | H53 | 1.086081 |
| C30 | H52 | 1.085818 |
| C30 | H51 | 1.087422 |
Solvation input
| CPCM Dielectric | -0.03817349Eh |
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 | -1384.99987633 | Eh |
| Nuclear Repulsion | 2710.46297994 | Eh |
| Electronic Energy | -4095.46285627 | Eh |
| One Electron Energy | -7269.99115151 | Eh |
| Two Electron Energy | 3174.52829524 | Eh |
| Potential Energy | -2764.21428932 | Eh |
| Kinetic Energy | 1379.21441299 | Eh |
| Virial Ratio | 2.00419475 | |
| Dispersion correction | -0.024609083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.48932 | 36.90614 | -1.58318 |
| y | 9.88682 | -7.06943 | 2.81739 |
| z | 10.84769 | -9.48422 | 1.36347 |
| μ [Debye] | 8.91559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99987633 | Eh |
| Final Single Point Energy | -1385.02448541 | |
| CPCM Dielectric | -0.03817349 | Eh |
| Nuclear Repulsion | 2710.46297994 | Eh |
| Dispersion correction | -0.024609083 | Eh |
Report data
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