GENERAL INFO
| Title: | picarbutrazox_Z_CONF250_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400943 |
| 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 | 1.459198 |
| O1 | C15 | 1.324908 |
| O2 | N7 | 1.352384 |
| O2 | C20 | 1.419415 |
| O3 | C15 | 1.209952 |
| N4 | C16 | 1.387467 |
| N4 | H40 | 1.011417 |
| N4 | C15 | 1.364653 |
| N5 | C16 | 1.328147 |
| N5 | C17 | 1.324482 |
| N6 | N9 | 1.321988 |
| N6 | C30 | 1.445800 |
| N6 | C22 | 1.335402 |
| N7 | C18 | 1.273920 |
| N8 | N10 | 1.329328 |
| N8 | C22 | 1.311410 |
| N9 | N10 | 1.274180 |
| C11 | C14 | 1.522267 |
| C11 | C12 | 1.522140 |
| C11 | C13 | 1.522254 |
| C12 | H32 | 1.089818 |
| C12 | H33 | 1.091384 |
| C12 | H31 | 1.091367 |
| C13 | H36 | 1.090813 |
| C13 | H35 | 1.088216 |
| C13 | H34 | 1.091511 |
| C14 | H37 | 1.090841 |
| C14 | H39 | 1.087986 |
| C14 | H38 | 1.091407 |
| C16 | C21 | 1.395071 |
| C17 | C23 | 1.387307 |
| C17 | C20 | 1.504536 |
| C18 | C19 | 1.474402 |
| C18 | C22 | 1.474584 |
| C19 | C25 | 1.394276 |
| C19 | C26 | 1.398640 |
| C20 | H41 | 1.092711 |
| C20 | H42 | 1.091794 |
| C21 | C24 | 1.383724 |
| C21 | H43 | 1.076913 |
| C23 | H44 | 1.081382 |
| C23 | C24 | 1.385126 |
| C24 | H45 | 1.082355 |
| C25 | H46 | 1.081303 |
| C25 | C27 | 1.387885 |
| C26 | C28 | 1.382946 |
| C26 | H47 | 1.081705 |
| C27 | H48 | 1.082089 |
| C27 | C29 | 1.385800 |
| C28 | H49 | 1.082255 |
| C28 | C29 | 1.390085 |
| C29 | H50 | 1.082316 |
| C30 | H53 | 1.085896 |
| C30 | H52 | 1.085609 |
| C30 | H51 | 1.087063 |
Solvation input
| CPCM Dielectric | -0.04082040Eh |
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 | -1384.99962960 | Eh |
| Nuclear Repulsion | 2762.44549177 | Eh |
| Electronic Energy | -4147.44512137 | Eh |
| One Electron Energy | -7373.98484228 | Eh |
| Two Electron Energy | 3226.53972091 | Eh |
| Potential Energy | -2764.22274877 | Eh |
| Kinetic Energy | 1379.22311917 | Eh |
| Virial Ratio | 2.00418823 | |
| Dispersion correction | -0.025322942 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.60895 | 37.83884 | -2.77011 |
| y | 12.51883 | -11.54351 | 0.97533 |
| z | 5.87523 | -6.75767 | -0.88244 |
| μ [Debye] | 7.79444 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.9996296 | Eh |
| Final Single Point Energy | -1385.02495255 | |
| CPCM Dielectric | -0.0408204 | Eh |
| Nuclear Repulsion | 2762.44549177 | Eh |
| Dispersion correction | -0.025322942 | Eh |
Report data
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