GENERAL INFO
| Title: | picarbutrazox_E_CONF170_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401399 |
| 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 | 1.324811 |
| O1 | C11 | 1.459098 |
| O2 | C20 | 1.417787 |
| O2 | N7 | 1.349161 |
| O3 | C15 | 1.209753 |
| N4 | C16 | 1.387092 |
| N4 | H40 | 1.011216 |
| N4 | C15 | 1.364921 |
| N5 | C16 | 1.327861 |
| N5 | C17 | 1.324969 |
| N6 | N9 | 1.323320 |
| N6 | C22 | 1.341271 |
| N6 | C30 | 1.447873 |
| N7 | C18 | 1.274482 |
| N8 | N10 | 1.325564 |
| N8 | C22 | 1.314408 |
| N9 | N10 | 1.275196 |
| C11 | C14 | 1.522282 |
| C11 | C13 | 1.522442 |
| C11 | C12 | 1.522252 |
| C12 | H33 | 1.088147 |
| C12 | H31 | 1.090650 |
| C12 | H32 | 1.091407 |
| C13 | H35 | 1.089945 |
| C13 | H34 | 1.091457 |
| C13 | H36 | 1.091490 |
| C14 | H38 | 1.091355 |
| C14 | H39 | 1.090850 |
| C14 | H37 | 1.088361 |
| C16 | C21 | 1.395537 |
| C17 | C20 | 1.504806 |
| C17 | C23 | 1.387067 |
| C18 | C22 | 1.459714 |
| C18 | C19 | 1.478643 |
| C19 | C25 | 1.393754 |
| C19 | C26 | 1.393292 |
| C20 | H42 | 1.093399 |
| C20 | H41 | 1.092346 |
| C21 | H43 | 1.076847 |
| C21 | C24 | 1.383072 |
| C23 | H44 | 1.081241 |
| C23 | C24 | 1.385835 |
| C24 | H45 | 1.082436 |
| C25 | C27 | 1.386335 |
| C25 | H46 | 1.082759 |
| C26 | C28 | 1.386343 |
| C26 | H47 | 1.083233 |
| C27 | H48 | 1.082710 |
| C27 | C29 | 1.389052 |
| C28 | H49 | 1.082686 |
| C28 | C29 | 1.388579 |
| C29 | H50 | 1.082414 |
| C30 | H53 | 1.086856 |
| C30 | H51 | 1.086850 |
| C30 | H52 | 1.085505 |
Solvation input
| CPCM Dielectric | -0.03941460Eh |
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 | -1385.00208329 | Eh |
| Nuclear Repulsion | 2764.67178582 | Eh |
| Electronic Energy | -4149.67386911 | Eh |
| One Electron Energy | -7378.53472218 | Eh |
| Two Electron Energy | 3228.86085307 | Eh |
| Potential Energy | -2764.21582982 | Eh |
| Kinetic Energy | 1379.21374653 | Eh |
| Virial Ratio | 2.00419684 | |
| Dispersion correction | -0.025330689 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.67884 | 31.10864 | -1.57019 |
| y | 20.22953 | -17.22170 | 3.00783 |
| z | -12.83601 | 12.65348 | -0.18253 |
| μ [Debye] | 8.63684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00208329 | Eh |
| Final Single Point Energy | -1385.02741398 | |
| CPCM Dielectric | -0.0394146 | Eh |
| Nuclear Repulsion | 2764.67178582 | Eh |
| Dispersion correction | -0.025330689 | Eh |
Report data
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