GENERAL INFO
| Title: | picarbutrazox_E_CONF242_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401371 |
| 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 | 1.325578 |
| O1 | C11 | 1.458717 |
| O2 | N7 | 1.352081 |
| O2 | C20 | 1.411043 |
| O3 | C15 | 1.210183 |
| N4 | H40 | 1.012036 |
| N4 | C16 | 1.387350 |
| N4 | C15 | 1.363134 |
| N5 | C17 | 1.320846 |
| N5 | C16 | 1.326323 |
| N6 | N9 | 1.322133 |
| N6 | C22 | 1.341357 |
| N6 | C30 | 1.447302 |
| N7 | C18 | 1.274692 |
| N8 | C22 | 1.314034 |
| N8 | N10 | 1.325349 |
| N9 | N10 | 1.275050 |
| C11 | C14 | 1.522497 |
| C11 | C12 | 1.521288 |
| C11 | C13 | 1.522132 |
| C12 | H32 | 1.090887 |
| C12 | H33 | 1.088423 |
| C12 | H31 | 1.091655 |
| C13 | H35 | 1.090851 |
| C13 | H34 | 1.091481 |
| C13 | H36 | 1.087989 |
| C14 | H39 | 1.089940 |
| C14 | H37 | 1.091324 |
| C14 | H38 | 1.091524 |
| C16 | C21 | 1.394073 |
| C17 | C20 | 1.508641 |
| C17 | C23 | 1.387302 |
| C18 | C19 | 1.479895 |
| C18 | C22 | 1.459755 |
| C19 | C26 | 1.390789 |
| C19 | C25 | 1.393804 |
| C20 | H42 | 1.092341 |
| C20 | H41 | 1.094280 |
| C21 | H43 | 1.077536 |
| C21 | C24 | 1.385557 |
| C23 | C24 | 1.386134 |
| C23 | H44 | 1.082112 |
| C24 | H45 | 1.082448 |
| C25 | C27 | 1.386254 |
| C25 | H46 | 1.083211 |
| C26 | C28 | 1.387957 |
| C26 | H47 | 1.082224 |
| C27 | H48 | 1.082412 |
| C27 | C29 | 1.388781 |
| C28 | H49 | 1.082277 |
| C28 | C29 | 1.387695 |
| C29 | H50 | 1.082374 |
| C30 | H53 | 1.086359 |
| C30 | H52 | 1.086546 |
| C30 | H51 | 1.085591 |
Solvation input
| CPCM Dielectric | -0.04171039Eh |
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 | -1384.99776482 | Eh |
| Nuclear Repulsion | 2952.98010634 | Eh |
| Electronic Energy | -4337.97787115 | Eh |
| One Electron Energy | -7755.98571257 | Eh |
| Two Electron Energy | 3418.00784142 | Eh |
| Potential Energy | -2764.22829126 | Eh |
| Kinetic Energy | 1379.23052645 | Eh |
| Virial Ratio | 2.00418149 | |
| Dispersion correction | -0.028373048 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.07785 | 21.25445 | 1.17659 |
| y | 19.48039 | -17.79828 | 1.68211 |
| z | -0.70774 | -1.06175 | -1.76949 |
| μ [Debye] | 6.88868 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99776482 | Eh |
| Final Single Point Energy | -1385.02613786 | |
| CPCM Dielectric | -0.04171039 | Eh |
| Nuclear Repulsion | 2952.98010634 | Eh |
| Dispersion correction | -0.028373048 | Eh |
Report data
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