GENERAL INFO
| Title: | picarbutrazox_E_CONF405_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401307 |
| 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 | 1.458531 |
| O1 | C15 | 1.324432 |
| O2 | N7 | 1.342809 |
| O2 | C20 | 1.418339 |
| O3 | C15 | 1.210004 |
| N4 | H40 | 1.011368 |
| N4 | C16 | 1.386967 |
| N4 | C15 | 1.365276 |
| N5 | C16 | 1.325356 |
| N5 | C17 | 1.326767 |
| N6 | N9 | 1.322890 |
| N6 | C30 | 1.447445 |
| N6 | C22 | 1.341227 |
| N7 | C18 | 1.275340 |
| N8 | N10 | 1.325238 |
| N8 | C22 | 1.314207 |
| N9 | N10 | 1.274903 |
| C11 | C13 | 1.521703 |
| C11 | C12 | 1.522137 |
| C11 | C14 | 1.522196 |
| C12 | H32 | 1.090829 |
| C12 | H33 | 1.088129 |
| C12 | H31 | 1.091472 |
| C13 | H36 | 1.091521 |
| C13 | H35 | 1.088394 |
| C13 | H34 | 1.090793 |
| C14 | H38 | 1.091401 |
| C14 | H39 | 1.089797 |
| C14 | H37 | 1.091345 |
| C16 | C21 | 1.396820 |
| C17 | C20 | 1.500036 |
| C17 | C23 | 1.385649 |
| C18 | C22 | 1.459428 |
| C18 | C19 | 1.479482 |
| C19 | C25 | 1.392512 |
| C19 | C26 | 1.393283 |
| C20 | H42 | 1.092741 |
| C20 | H41 | 1.096058 |
| C21 | C24 | 1.381667 |
| C21 | H43 | 1.076942 |
| C23 | C24 | 1.388233 |
| C23 | H44 | 1.080456 |
| C24 | H45 | 1.082361 |
| C25 | C27 | 1.386508 |
| C25 | H46 | 1.082336 |
| C26 | C28 | 1.386397 |
| C26 | H47 | 1.082137 |
| C27 | C29 | 1.387614 |
| C27 | H48 | 1.081928 |
| C28 | H49 | 1.082056 |
| C28 | C29 | 1.388061 |
| C29 | H50 | 1.082452 |
| C30 | H53 | 1.086381 |
| C30 | H52 | 1.085511 |
| C30 | H51 | 1.086217 |
Solvation input
| CPCM Dielectric | -0.03919110Eh |
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 | -1385.00059453 | Eh |
| Nuclear Repulsion | 2688.57703104 | Eh |
| Electronic Energy | -4073.57762557 | Eh |
| One Electron Energy | -7226.45804147 | Eh |
| Two Electron Energy | 3152.88041590 | Eh |
| Potential Energy | -2764.23089109 | Eh |
| Kinetic Energy | 1379.23029656 | Eh |
| Virial Ratio | 2.00418371 | |
| Dispersion correction | -0.023946985 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.88756 | 32.95639 | -2.93117 |
| y | 23.77035 | -22.20642 | 1.56392 |
| z | -15.00464 | 14.82248 | -0.18216 |
| μ [Debye] | 8.45727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00059453 | Eh |
| Final Single Point Energy | -1385.02454152 | |
| CPCM Dielectric | -0.0391911 | Eh |
| Nuclear Repulsion | 2688.57703104 | Eh |
| Dispersion correction | -0.023946985 | Eh |
Report data
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