GENERAL INFO
| Title: | picarbutrazox_Z_CONF366_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400906 |
| 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 | 1.459122 |
| O1 | C15 | 1.323760 |
| O2 | N7 | 1.346262 |
| O2 | C20 | 1.421917 |
| O3 | C15 | 1.210091 |
| N4 | H40 | 1.011418 |
| N4 | C16 | 1.387415 |
| N4 | C15 | 1.364996 |
| N5 | C16 | 1.327307 |
| N5 | C17 | 1.325642 |
| N6 | C22 | 1.335830 |
| N6 | N9 | 1.320721 |
| N6 | C30 | 1.445571 |
| N7 | C18 | 1.275182 |
| N8 | C22 | 1.311144 |
| N8 | N10 | 1.329673 |
| N9 | N10 | 1.274823 |
| C11 | C13 | 1.522173 |
| C11 | C12 | 1.522221 |
| C11 | C14 | 1.521836 |
| C12 | H33 | 1.091221 |
| C12 | H31 | 1.089825 |
| C12 | H32 | 1.091321 |
| C13 | H35 | 1.090981 |
| C13 | H34 | 1.088081 |
| C13 | H36 | 1.091560 |
| C14 | H38 | 1.091560 |
| C14 | H37 | 1.091112 |
| C14 | H39 | 1.088175 |
| C16 | C21 | 1.395671 |
| C17 | C23 | 1.387122 |
| C17 | C20 | 1.500464 |
| C18 | C19 | 1.472909 |
| C18 | C22 | 1.474513 |
| C19 | C25 | 1.393954 |
| C19 | C26 | 1.398937 |
| C20 | H41 | 1.092044 |
| C20 | H42 | 1.095523 |
| C21 | C24 | 1.382700 |
| C21 | H43 | 1.076785 |
| C23 | C24 | 1.386294 |
| C23 | H44 | 1.081145 |
| C24 | H45 | 1.082343 |
| C25 | C27 | 1.388650 |
| C25 | H46 | 1.081435 |
| C26 | C28 | 1.382332 |
| C26 | H47 | 1.081621 |
| C27 | C29 | 1.385137 |
| C27 | H48 | 1.082235 |
| C28 | C29 | 1.390647 |
| C28 | H49 | 1.082265 |
| C29 | H50 | 1.082278 |
| C30 | H52 | 1.086220 |
| C30 | H51 | 1.086080 |
| C30 | H53 | 1.087588 |
Solvation input
| CPCM Dielectric | -0.03801518Eh |
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 | -1384.99952056 | Eh |
| Nuclear Repulsion | 2715.32337856 | Eh |
| Electronic Energy | -4100.32289912 | Eh |
| One Electron Energy | -7279.77633861 | Eh |
| Two Electron Energy | 3179.45343949 | Eh |
| Potential Energy | -2764.22447092 | Eh |
| Kinetic Energy | 1379.22495036 | Eh |
| Virial Ratio | 2.00418682 | |
| Dispersion correction | -0.024494007 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.09215 | 36.50036 | -1.59179 |
| y | 9.25042 | -6.64573 | 2.60469 |
| z | 11.31657 | -9.59387 | 1.72270 |
| μ [Debye] | 8.90932 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99952056 | Eh |
| Final Single Point Energy | -1385.02401457 | |
| CPCM Dielectric | -0.03801518 | Eh |
| Nuclear Repulsion | 2715.32337856 | Eh |
| Dispersion correction | -0.024494007 | Eh |
Report data
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