GENERAL INFO
| Title: | picarbutrazox_E_CONF389_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401312 |
| 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 | 1.457803 |
| O1 | C15 | 1.324181 |
| O2 | C20 | 1.418383 |
| O2 | N7 | 1.349804 |
| O3 | C15 | 1.209575 |
| N4 | H40 | 1.011407 |
| N4 | C15 | 1.365296 |
| N4 | C16 | 1.386024 |
| N5 | C16 | 1.324594 |
| N5 | C17 | 1.326200 |
| N6 | N9 | 1.323162 |
| N6 | C30 | 1.447338 |
| N6 | C22 | 1.341804 |
| N7 | C18 | 1.274771 |
| N8 | C22 | 1.314126 |
| N8 | N10 | 1.324936 |
| N9 | N10 | 1.274357 |
| C11 | C14 | 1.521863 |
| C11 | C13 | 1.521796 |
| C11 | C12 | 1.522282 |
| C12 | H32 | 1.091440 |
| C12 | H33 | 1.091480 |
| C12 | H31 | 1.089684 |
| C13 | H35 | 1.090751 |
| C13 | H34 | 1.088505 |
| C13 | H36 | 1.091395 |
| C14 | H39 | 1.090756 |
| C14 | H38 | 1.088120 |
| C14 | H37 | 1.091344 |
| C16 | C21 | 1.397931 |
| C17 | C20 | 1.504704 |
| C17 | C23 | 1.383775 |
| C18 | C22 | 1.461116 |
| C18 | C19 | 1.480389 |
| C19 | C26 | 1.394104 |
| C19 | C25 | 1.392396 |
| C20 | H42 | 1.091581 |
| C20 | H41 | 1.093272 |
| C21 | H43 | 1.077493 |
| C21 | C24 | 1.381875 |
| C23 | H44 | 1.081569 |
| C23 | C24 | 1.389201 |
| C24 | H45 | 1.082382 |
| C25 | H46 | 1.082130 |
| C25 | C27 | 1.386959 |
| C26 | C28 | 1.385578 |
| C26 | H47 | 1.082501 |
| C27 | H48 | 1.082205 |
| C27 | C29 | 1.387632 |
| C28 | C29 | 1.388432 |
| C28 | H49 | 1.082490 |
| C29 | H50 | 1.082453 |
| C30 | H51 | 1.086387 |
| C30 | H52 | 1.085549 |
| C30 | H53 | 1.086386 |
Solvation input
| CPCM Dielectric | -0.04157311Eh |
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 | -1384.99949912 | Eh |
| Nuclear Repulsion | 2871.51910672 | Eh |
| Electronic Energy | -4256.51860584 | Eh |
| One Electron Energy | -7592.85205510 | Eh |
| Two Electron Energy | 3336.33344926 | Eh |
| Potential Energy | -2764.24165092 | Eh |
| Kinetic Energy | 1379.24215181 | Eh |
| Virial Ratio | 2.00417428 | |
| Dispersion correction | -0.026288638 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.09577 | 22.91043 | 0.81466 |
| y | 23.40707 | -21.25307 | 2.15401 |
| z | -2.85363 | 0.97117 | -1.88246 |
| μ [Debye] | 7.56033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99949912 | Eh |
| Final Single Point Energy | -1385.02578776 | |
| CPCM Dielectric | -0.04157311 | Eh |
| Nuclear Repulsion | 2871.51910672 | Eh |
| Dispersion correction | -0.026288638 | Eh |
Report data
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