GENERAL INFO
| Title: | picarbutrazox_E_CONF204_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401389 |
| 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 | 1.460254 |
| O1 | C15 | 1.326653 |
| O2 | N7 | 1.348261 |
| O2 | C20 | 1.413567 |
| O3 | C15 | 1.206156 |
| N4 | H40 | 1.010468 |
| N4 | C15 | 1.370991 |
| N4 | C16 | 1.388908 |
| N5 | C17 | 1.326235 |
| N5 | C16 | 1.318375 |
| N6 | C30 | 1.447113 |
| N6 | C22 | 1.340317 |
| N6 | N9 | 1.323600 |
| N7 | C18 | 1.273079 |
| N8 | C22 | 1.314790 |
| N8 | N10 | 1.326087 |
| N9 | N10 | 1.274764 |
| C11 | C13 | 1.522253 |
| C11 | C14 | 1.523032 |
| C11 | C12 | 1.523457 |
| C12 | H31 | 1.090965 |
| C12 | H33 | 1.088017 |
| C12 | H32 | 1.091517 |
| C13 | H34 | 1.091312 |
| C13 | H36 | 1.091443 |
| C13 | H35 | 1.089718 |
| C14 | H38 | 1.091551 |
| C14 | H37 | 1.088537 |
| C14 | H39 | 1.091045 |
| C16 | C21 | 1.398677 |
| C17 | C23 | 1.384892 |
| C17 | C20 | 1.509197 |
| C18 | C19 | 1.481262 |
| C18 | C22 | 1.458259 |
| C19 | C26 | 1.391203 |
| C19 | C25 | 1.392529 |
| C20 | H42 | 1.095154 |
| C20 | H41 | 1.090562 |
| C21 | H43 | 1.082513 |
| C21 | C24 | 1.379646 |
| C23 | H44 | 1.082034 |
| C23 | C24 | 1.389698 |
| C24 | H45 | 1.082211 |
| C25 | C27 | 1.386213 |
| C25 | H46 | 1.081918 |
| C26 | C28 | 1.387365 |
| C26 | H47 | 1.082307 |
| C27 | C29 | 1.388348 |
| C27 | H48 | 1.082127 |
| C28 | C29 | 1.387514 |
| C28 | H49 | 1.082089 |
| C29 | H50 | 1.082417 |
| C30 | H51 | 1.085531 |
| C30 | H53 | 1.085996 |
| C30 | H52 | 1.086067 |
Solvation input
| CPCM Dielectric | -0.04497861Eh |
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 | -1384.99400484 | Eh |
| Nuclear Repulsion | 3070.81541194 | Eh |
| Electronic Energy | -4455.80941678 | Eh |
| One Electron Energy | -7994.46431905 | Eh |
| Two Electron Energy | 3538.65490227 | Eh |
| Potential Energy | -2764.22254423 | Eh |
| Kinetic Energy | 1379.22853939 | Eh |
| Virial Ratio | 2.00418021 | |
| Dispersion correction | -0.031351755 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.93982 | 15.21463 | 1.27481 |
| y | -6.75813 | 7.94045 | 1.18232 |
| z | -9.97200 | 5.99565 | -3.97635 |
| μ [Debye] | 11.03104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99400484 | Eh |
| Final Single Point Energy | -1385.0253566 | |
| CPCM Dielectric | -0.04497861 | Eh |
| Nuclear Repulsion | 3070.81541194 | Eh |
| Dispersion correction | -0.031351755 | Eh |
Report data
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