GENERAL INFO
| Title: | picarbutrazox_Z_CONF285_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400928 |
| 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 | 1.459326 |
| O1 | C15 | 1.324416 |
| O2 | N7 | 1.349752 |
| O2 | C20 | 1.426515 |
| O3 | C15 | 1.210185 |
| N4 | C16 | 1.386966 |
| N4 | H40 | 1.011341 |
| N4 | C15 | 1.364354 |
| N5 | C16 | 1.327428 |
| N5 | C17 | 1.325212 |
| N6 | N9 | 1.321557 |
| N6 | C30 | 1.446464 |
| N6 | C22 | 1.336020 |
| N7 | C18 | 1.273195 |
| N8 | N10 | 1.329043 |
| N8 | C22 | 1.311700 |
| N9 | N10 | 1.274789 |
| C11 | C14 | 1.522191 |
| C11 | C12 | 1.521790 |
| C11 | C13 | 1.521857 |
| C12 | H33 | 1.091329 |
| C12 | H32 | 1.088002 |
| C12 | H31 | 1.090558 |
| C13 | H35 | 1.087971 |
| C13 | H34 | 1.090472 |
| C13 | H36 | 1.091245 |
| C14 | H38 | 1.091494 |
| C14 | H37 | 1.089823 |
| C14 | H39 | 1.091395 |
| C16 | C21 | 1.395980 |
| C17 | C23 | 1.387100 |
| C17 | C20 | 1.503411 |
| C18 | C19 | 1.474253 |
| C18 | C22 | 1.473800 |
| C19 | C25 | 1.399015 |
| C19 | C26 | 1.394318 |
| C20 | H41 | 1.091973 |
| C20 | H42 | 1.090223 |
| C21 | H43 | 1.077151 |
| C21 | C24 | 1.383382 |
| C23 | H44 | 1.081944 |
| C23 | C24 | 1.385864 |
| C24 | H45 | 1.082489 |
| C25 | C27 | 1.382961 |
| C25 | H46 | 1.082203 |
| C26 | H47 | 1.081484 |
| C26 | C28 | 1.388149 |
| C27 | H48 | 1.082482 |
| C27 | C29 | 1.390576 |
| C28 | C29 | 1.385940 |
| C28 | H49 | 1.082360 |
| C29 | H50 | 1.082463 |
| C30 | H51 | 1.087254 |
| C30 | H53 | 1.086616 |
| C30 | H52 | 1.088163 |
Solvation input
| CPCM Dielectric | -0.04109816Eh |
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 | -1384.99867829 | Eh |
| Nuclear Repulsion | 2812.95495324 | Eh |
| Electronic Energy | -4197.95363153 | Eh |
| One Electron Energy | -7475.10618542 | Eh |
| Two Electron Energy | 3277.15255388 | Eh |
| Potential Energy | -2764.22243259 | Eh |
| Kinetic Energy | 1379.22375429 | Eh |
| Virial Ratio | 2.00418708 | |
| Dispersion correction | -0.025906414 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.91618 | 35.78854 | -3.12763 |
| y | 14.10553 | -13.85403 | 0.25149 |
| z | 3.59072 | -4.32551 | -0.73479 |
| μ [Debye] | 8.19124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99867829 | Eh |
| Final Single Point Energy | -1385.02458471 | |
| CPCM Dielectric | -0.04109816 | Eh |
| Nuclear Repulsion | 2812.95495324 | Eh |
| Dispersion correction | -0.025906414 | Eh |
Report data
This HTML file
