GENERAL INFO
| Title: | picarbutrazox_Z_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400853 |
| 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 | 1.459898 |
| O1 | C15 | 1.324306 |
| O2 | N7 | 1.349827 |
| O2 | C20 | 1.427862 |
| O3 | C15 | 1.209789 |
| N4 | C16 | 1.387685 |
| N4 | H40 | 1.011415 |
| N4 | C15 | 1.365492 |
| N5 | C17 | 1.328530 |
| N5 | C16 | 1.326479 |
| N6 | C30 | 1.446211 |
| N6 | N9 | 1.321130 |
| N6 | C22 | 1.336408 |
| N7 | C18 | 1.274505 |
| N8 | N10 | 1.329074 |
| N8 | C22 | 1.311352 |
| N9 | N10 | 1.274649 |
| C11 | C13 | 1.522027 |
| C11 | C14 | 1.521746 |
| C11 | C12 | 1.522560 |
| C12 | H31 | 1.090866 |
| C12 | H32 | 1.088039 |
| C12 | H33 | 1.091447 |
| C13 | H35 | 1.088062 |
| C13 | H34 | 1.090848 |
| C13 | H36 | 1.091492 |
| C14 | H39 | 1.089835 |
| C14 | H38 | 1.091331 |
| C14 | H37 | 1.091374 |
| C16 | C21 | 1.397701 |
| C17 | C23 | 1.385592 |
| C17 | C20 | 1.502089 |
| C18 | C22 | 1.473871 |
| C18 | C19 | 1.474817 |
| C19 | C25 | 1.398743 |
| C19 | C26 | 1.394177 |
| C20 | H41 | 1.092045 |
| C20 | H42 | 1.089109 |
| C21 | C24 | 1.381260 |
| C21 | H43 | 1.076764 |
| C23 | H44 | 1.081042 |
| C23 | C24 | 1.387379 |
| C24 | H45 | 1.082273 |
| C25 | H46 | 1.081549 |
| C25 | C27 | 1.382737 |
| C26 | H47 | 1.081351 |
| C26 | C28 | 1.388166 |
| C27 | C29 | 1.390102 |
| C27 | H48 | 1.082314 |
| C28 | C29 | 1.385737 |
| C28 | H49 | 1.082151 |
| C29 | H50 | 1.082313 |
| C30 | H51 | 1.085723 |
| C30 | H52 | 1.085915 |
| C30 | H53 | 1.086994 |
Solvation input
| CPCM Dielectric | -0.03783721Eh |
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 | -1384.99924444 | Eh |
| Nuclear Repulsion | 2804.32057186 | Eh |
| Electronic Energy | -4189.31981629 | Eh |
| One Electron Energy | -7457.46615378 | Eh |
| Two Electron Energy | 3268.14633748 | Eh |
| Potential Energy | -2764.22496003 | Eh |
| Kinetic Energy | 1379.22571559 | Eh |
| Virial Ratio | 2.00418607 | |
| Dispersion correction | -0.026276231 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.64852 | 33.72958 | -1.91893 |
| y | 1.51459 | -2.03426 | -0.51967 |
| z | 13.31857 | -10.73874 | 2.57983 |
| μ [Debye] | 8.27857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99924444 | Eh |
| Final Single Point Energy | -1385.02552067 | |
| CPCM Dielectric | -0.03783721 | Eh |
| Nuclear Repulsion | 2804.32057186 | Eh |
| Dispersion correction | -0.026276231 | Eh |
Report data
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