GENERAL INFO
| Title: | picarbutrazox_Z_CONF343_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400912 |
| 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 | 1.459167 |
| O1 | C15 | 1.324349 |
| O2 | N7 | 1.347088 |
| O2 | C20 | 1.422511 |
| O3 | C15 | 1.209923 |
| N4 | H40 | 1.011320 |
| N4 | C15 | 1.365221 |
| N4 | C16 | 1.387048 |
| N5 | C16 | 1.327462 |
| N5 | C17 | 1.325517 |
| N6 | C30 | 1.446198 |
| N6 | C22 | 1.336161 |
| N6 | N9 | 1.321282 |
| N7 | C18 | 1.275383 |
| N8 | C22 | 1.311584 |
| N8 | N10 | 1.329138 |
| N9 | N10 | 1.274756 |
| C11 | C14 | 1.522037 |
| C11 | C12 | 1.522308 |
| C11 | C13 | 1.522199 |
| C12 | H31 | 1.091440 |
| C12 | H32 | 1.089826 |
| C12 | H33 | 1.091320 |
| C13 | H34 | 1.088151 |
| C13 | H35 | 1.090806 |
| C13 | H36 | 1.091511 |
| C14 | H37 | 1.090777 |
| C14 | H38 | 1.091392 |
| C14 | H39 | 1.088166 |
| C16 | C21 | 1.395772 |
| C17 | C23 | 1.387277 |
| C17 | C20 | 1.500998 |
| C18 | C22 | 1.474381 |
| C18 | C19 | 1.473668 |
| C19 | C26 | 1.394524 |
| C19 | C25 | 1.398982 |
| C20 | H42 | 1.091657 |
| C20 | H41 | 1.095551 |
| C21 | C24 | 1.382737 |
| C21 | H43 | 1.076871 |
| C23 | C24 | 1.386465 |
| C23 | H44 | 1.081178 |
| C24 | H45 | 1.082287 |
| C25 | C27 | 1.382553 |
| C25 | H46 | 1.081673 |
| C26 | C28 | 1.388175 |
| C26 | H47 | 1.081279 |
| C27 | C29 | 1.390366 |
| C27 | H48 | 1.082294 |
| C28 | H49 | 1.082219 |
| C28 | C29 | 1.385504 |
| C29 | H50 | 1.082318 |
| C30 | H51 | 1.086119 |
| C30 | H53 | 1.086402 |
| C30 | H52 | 1.087636 |
Solvation input
| CPCM Dielectric | -0.03744198Eh |
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 | -1384.99901550 | Eh |
| Nuclear Repulsion | 2716.33427104 | Eh |
| Electronic Energy | -4101.33328654 | Eh |
| One Electron Energy | -7281.67787876 | Eh |
| Two Electron Energy | 3180.34459223 | Eh |
| Potential Energy | -2764.21434321 | Eh |
| Kinetic Energy | 1379.21532771 | Eh |
| Virial Ratio | 2.00419346 | |
| Dispersion correction | -0.024666673 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.17235 | 38.07743 | -2.09492 |
| y | 11.24998 | -8.57879 | 2.67118 |
| z | -2.32232 | 1.46731 | -0.85501 |
| μ [Debye] | 8.89809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.9990155 | Eh |
| Final Single Point Energy | -1385.02368217 | |
| CPCM Dielectric | -0.03744198 | Eh |
| Nuclear Repulsion | 2716.33427104 | Eh |
| Dispersion correction | -0.024666673 | Eh |
Report data
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