GENERAL INFO
| Title: | picarbutrazox_E_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401305 |
| 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 | 1.458340 |
| O1 | C15 | 1.324220 |
| O2 | C20 | 1.422572 |
| O2 | N7 | 1.346479 |
| O3 | C15 | 1.210069 |
| N4 | H40 | 1.011255 |
| N4 | C15 | 1.364809 |
| N4 | C16 | 1.387189 |
| N5 | C16 | 1.329023 |
| N5 | C17 | 1.324564 |
| N6 | N9 | 1.322124 |
| N6 | C22 | 1.341177 |
| N6 | C30 | 1.448645 |
| N7 | C18 | 1.274162 |
| N8 | C22 | 1.313610 |
| N8 | N10 | 1.325815 |
| N9 | N10 | 1.275335 |
| C11 | C14 | 1.522590 |
| C11 | C13 | 1.522211 |
| C11 | C12 | 1.522067 |
| C12 | H31 | 1.090712 |
| C12 | H33 | 1.088118 |
| C12 | H32 | 1.091337 |
| C13 | H36 | 1.091386 |
| C13 | H35 | 1.089801 |
| C13 | H34 | 1.091369 |
| C14 | H38 | 1.091403 |
| C14 | H39 | 1.090743 |
| C14 | H37 | 1.088056 |
| C16 | C21 | 1.395145 |
| C17 | C20 | 1.504387 |
| C17 | C23 | 1.387594 |
| C18 | C19 | 1.478004 |
| C18 | C22 | 1.460998 |
| C19 | C25 | 1.393834 |
| C19 | C26 | 1.393556 |
| C20 | H42 | 1.092738 |
| C20 | H41 | 1.091195 |
| C21 | H43 | 1.076995 |
| C21 | C24 | 1.384023 |
| C23 | H44 | 1.081756 |
| C23 | C24 | 1.384914 |
| C24 | H45 | 1.082363 |
| C25 | H46 | 1.082134 |
| C25 | C27 | 1.386289 |
| C26 | C28 | 1.386112 |
| C26 | H47 | 1.082547 |
| C27 | C29 | 1.388230 |
| C27 | H48 | 1.082211 |
| C28 | H49 | 1.082152 |
| C28 | C29 | 1.387975 |
| C29 | H50 | 1.082412 |
| C30 | H51 | 1.086110 |
| C30 | H52 | 1.086603 |
| C30 | H53 | 1.085686 |
Solvation input
| CPCM Dielectric | -0.03946244Eh |
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 | -1385.00126787 | Eh |
| Nuclear Repulsion | 2799.91376580 | Eh |
| Electronic Energy | -4184.91503367 | Eh |
| One Electron Energy | -7449.04059290 | Eh |
| Two Electron Energy | 3264.12555923 | Eh |
| Potential Energy | -2764.23498965 | Eh |
| Kinetic Energy | 1379.23372178 | Eh |
| Virial Ratio | 2.00418170 | |
| Dispersion correction | -0.026002873 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.64241 | 28.97975 | -0.66266 |
| y | 15.09684 | -12.13759 | 2.95925 |
| z | -14.45330 | 13.37566 | -1.07764 |
| μ [Debye] | 8.18033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00126787 | Eh |
| Final Single Point Energy | -1385.02727075 | |
| CPCM Dielectric | -0.03946244 | Eh |
| Nuclear Repulsion | 2799.9137658 | Eh |
| Dispersion correction | -0.026002873 | Eh |
Report data
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