GENERAL INFO
| Title: | picarbutrazox_Z_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400877 |
| 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 | 1.459811 |
| O1 | C15 | 1.324227 |
| O2 | N7 | 1.350779 |
| O2 | C20 | 1.425660 |
| O3 | C15 | 1.209691 |
| N4 | C16 | 1.387480 |
| N4 | H40 | 1.011466 |
| N4 | C15 | 1.365348 |
| N5 | C16 | 1.324948 |
| N5 | C17 | 1.328606 |
| N6 | C30 | 1.446115 |
| N6 | N9 | 1.321507 |
| N6 | C22 | 1.335815 |
| N7 | C18 | 1.273712 |
| N8 | C22 | 1.311144 |
| N8 | N10 | 1.329685 |
| N9 | N10 | 1.274876 |
| C11 | C13 | 1.521835 |
| C11 | C14 | 1.522142 |
| C11 | C12 | 1.522187 |
| C12 | H33 | 1.087881 |
| C12 | H31 | 1.091383 |
| C12 | H32 | 1.090648 |
| C13 | H35 | 1.091266 |
| C13 | H34 | 1.088035 |
| C13 | H36 | 1.090628 |
| C14 | H38 | 1.091457 |
| C14 | H37 | 1.089830 |
| C14 | H39 | 1.091378 |
| C16 | C21 | 1.398930 |
| C17 | C23 | 1.383786 |
| C17 | C20 | 1.501606 |
| C18 | C19 | 1.474199 |
| C18 | C22 | 1.473986 |
| C19 | C26 | 1.394358 |
| C19 | C25 | 1.398554 |
| C20 | H42 | 1.089965 |
| C20 | H41 | 1.092156 |
| C21 | C24 | 1.380594 |
| C21 | H43 | 1.076750 |
| C23 | H44 | 1.081328 |
| C23 | C24 | 1.388514 |
| C24 | H45 | 1.082288 |
| C25 | H46 | 1.081994 |
| C25 | C27 | 1.382999 |
| C26 | H47 | 1.081570 |
| C26 | C28 | 1.387929 |
| C27 | H48 | 1.082337 |
| C27 | C29 | 1.390114 |
| C28 | H49 | 1.082162 |
| C28 | C29 | 1.385732 |
| C29 | H50 | 1.082292 |
| C30 | H53 | 1.086860 |
| C30 | H51 | 1.087029 |
| C30 | H52 | 1.087630 |
Solvation input
| CPCM Dielectric | -0.03842041Eh |
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 | -1385.00020592 | Eh |
| Nuclear Repulsion | 2830.77943392 | Eh |
| Electronic Energy | -4215.77963984 | Eh |
| One Electron Energy | -7510.50577071 | Eh |
| Two Electron Energy | 3294.72613087 | Eh |
| Potential Energy | -2764.22871510 | Eh |
| Kinetic Energy | 1379.22850918 | Eh |
| Virial Ratio | 2.00418473 | |
| Dispersion correction | -0.026328571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.85235 | 31.91962 | -1.93273 |
| y | 5.25534 | -5.52269 | -0.26735 |
| z | 13.16804 | -10.66033 | 2.50771 |
| μ [Debye] | 8.07616 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00020592 | Eh |
| Final Single Point Energy | -1385.02653449 | |
| CPCM Dielectric | -0.03842041 | Eh |
| Nuclear Repulsion | 2830.77943392 | Eh |
| Dispersion correction | -0.026328571 | Eh |
Report data
This HTML file
