GENERAL INFO
| Title: | picarbutrazox_E_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401278 |
| 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 | 1.324014 |
| O1 | C11 | 1.459178 |
| O2 | C20 | 1.419635 |
| O2 | N7 | 1.347604 |
| O3 | C15 | 1.209935 |
| N4 | C15 | 1.365114 |
| N4 | C16 | 1.387318 |
| N4 | H40 | 1.011316 |
| N5 | C16 | 1.328475 |
| N5 | C17 | 1.324698 |
| N6 | C22 | 1.340779 |
| N6 | N9 | 1.322445 |
| N6 | C30 | 1.448123 |
| N7 | C18 | 1.273958 |
| N8 | C22 | 1.313571 |
| N8 | N10 | 1.325336 |
| N9 | N10 | 1.275451 |
| C11 | C12 | 1.522186 |
| C11 | C14 | 1.522392 |
| C11 | C13 | 1.522344 |
| C12 | H33 | 1.088304 |
| C12 | H31 | 1.090868 |
| C12 | H32 | 1.091378 |
| C13 | H34 | 1.091347 |
| C13 | H36 | 1.089779 |
| C13 | H35 | 1.091308 |
| C14 | H37 | 1.091477 |
| C14 | H38 | 1.090840 |
| C14 | H39 | 1.088080 |
| C16 | C21 | 1.395208 |
| C17 | C23 | 1.387610 |
| C17 | C20 | 1.504569 |
| C18 | C22 | 1.459986 |
| C18 | C19 | 1.478027 |
| C19 | C25 | 1.392999 |
| C19 | C26 | 1.392989 |
| C20 | H42 | 1.091785 |
| C20 | H41 | 1.092800 |
| C21 | C24 | 1.383520 |
| C21 | H43 | 1.076820 |
| C23 | C24 | 1.385335 |
| C23 | H44 | 1.081571 |
| C24 | H45 | 1.082426 |
| C25 | C27 | 1.386564 |
| C25 | H46 | 1.082135 |
| C26 | C28 | 1.386023 |
| C26 | H47 | 1.082570 |
| C27 | C29 | 1.388025 |
| C27 | H48 | 1.082144 |
| C28 | C29 | 1.388071 |
| C28 | H49 | 1.082156 |
| C29 | H50 | 1.082407 |
| C30 | H52 | 1.085936 |
| C30 | H53 | 1.085645 |
| C30 | H51 | 1.087032 |
Solvation input
| CPCM Dielectric | -0.03959858Eh |
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 | -1385.00187032 | Eh |
| Nuclear Repulsion | 2782.21999829 | Eh |
| Electronic Energy | -4167.22186861 | Eh |
| One Electron Energy | -7413.64815579 | Eh |
| Two Electron Energy | 3246.42628718 | Eh |
| Potential Energy | -2764.23825363 | Eh |
| Kinetic Energy | 1379.23638331 | Eh |
| Virial Ratio | 2.00418020 | |
| Dispersion correction | -0.025638909 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.06810 | 29.40973 | -0.65837 |
| y | 13.83399 | -11.99889 | 1.83510 |
| z | -19.45559 | 16.75490 | -2.70069 |
| μ [Debye] | 8.46644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00187032 | Eh |
| Final Single Point Energy | -1385.02750923 | |
| CPCM Dielectric | -0.03959858 | Eh |
| Nuclear Repulsion | 2782.21999829 | Eh |
| Dispersion correction | -0.025638909 | Eh |
Report data
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