GENERAL INFO
| Title: | picarbutrazox_Z_CONF221_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400954 |
| 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 | 1.458952 |
| O1 | C15 | 1.324553 |
| O2 | N7 | 1.353099 |
| O2 | C20 | 1.418362 |
| O3 | C15 | 1.209825 |
| N4 | C16 | 1.387785 |
| N4 | H40 | 1.011344 |
| N4 | C15 | 1.364765 |
| N5 | C16 | 1.327942 |
| N5 | C17 | 1.324810 |
| N6 | N9 | 1.321416 |
| N6 | C22 | 1.334889 |
| N6 | C30 | 1.445954 |
| N7 | C18 | 1.273598 |
| N8 | C22 | 1.310715 |
| N8 | N10 | 1.329545 |
| N9 | N10 | 1.275070 |
| C11 | C14 | 1.521903 |
| C11 | C12 | 1.522266 |
| C11 | C13 | 1.522666 |
| C12 | H31 | 1.089829 |
| C12 | H32 | 1.091395 |
| C12 | H33 | 1.091295 |
| C13 | H36 | 1.088020 |
| C13 | H34 | 1.090818 |
| C13 | H35 | 1.091539 |
| C14 | H38 | 1.090846 |
| C14 | H37 | 1.088198 |
| C14 | H39 | 1.091371 |
| C16 | C21 | 1.395374 |
| C17 | C23 | 1.387193 |
| C17 | C20 | 1.504763 |
| C18 | C19 | 1.472761 |
| C18 | C22 | 1.473704 |
| C19 | C25 | 1.394106 |
| C19 | C26 | 1.398958 |
| C20 | H42 | 1.091894 |
| C20 | H41 | 1.092723 |
| C21 | H43 | 1.076927 |
| C21 | C24 | 1.383350 |
| C23 | H44 | 1.081489 |
| C23 | C24 | 1.385333 |
| C24 | H45 | 1.082336 |
| C25 | C27 | 1.388279 |
| C25 | H46 | 1.081679 |
| C26 | C28 | 1.382145 |
| C26 | H47 | 1.081526 |
| C27 | C29 | 1.385214 |
| C27 | H48 | 1.082081 |
| C28 | C29 | 1.390670 |
| C28 | H49 | 1.082280 |
| C29 | H50 | 1.082298 |
| C30 | H52 | 1.085859 |
| C30 | H51 | 1.085971 |
| C30 | H53 | 1.087168 |
Solvation input
| CPCM Dielectric | -0.03965859Eh |
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 | -1385.00090038 | Eh |
| Nuclear Repulsion | 2757.18219274 | Eh |
| Electronic Energy | -4142.18309312 | Eh |
| One Electron Energy | -7364.10769249 | Eh |
| Two Electron Energy | 3221.92459938 | Eh |
| Potential Energy | -2764.22878232 | Eh |
| Kinetic Energy | 1379.22788195 | Eh |
| Virial Ratio | 2.00418569 | |
| Dispersion correction | -0.024775855 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.11997 | 34.37532 | -0.74466 |
| y | 10.70396 | -10.44160 | 0.26236 |
| z | 16.68601 | -13.37173 | 3.31428 |
| μ [Debye] | 8.65995 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00090038 | Eh |
| Final Single Point Energy | -1385.02567623 | |
| CPCM Dielectric | -0.03965859 | Eh |
| Nuclear Repulsion | 2757.18219274 | Eh |
| Dispersion correction | -0.024775855 | Eh |
Report data
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