GENERAL INFO
| Title: | picarbutrazox_E_CONF409_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401306 |
| 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 | C15 | 1.324066 |
| O1 | C11 | 1.458700 |
| O2 | N7 | 1.341997 |
| O2 | C20 | 1.419950 |
| O3 | C15 | 1.210000 |
| N4 | C16 | 1.387081 |
| N4 | C15 | 1.365138 |
| N4 | H40 | 1.011295 |
| N5 | C17 | 1.326455 |
| N5 | C16 | 1.325959 |
| N6 | C30 | 1.447692 |
| N6 | C22 | 1.341279 |
| N6 | N9 | 1.322833 |
| N7 | C18 | 1.275469 |
| N8 | N10 | 1.325221 |
| N8 | C22 | 1.314123 |
| N9 | N10 | 1.274938 |
| C11 | C14 | 1.521719 |
| C11 | C13 | 1.522000 |
| C11 | C12 | 1.522201 |
| C12 | H31 | 1.089875 |
| C12 | H33 | 1.091336 |
| C12 | H32 | 1.091432 |
| C13 | H34 | 1.090596 |
| C13 | H36 | 1.087772 |
| C13 | H35 | 1.091084 |
| C14 | H38 | 1.091109 |
| C14 | H37 | 1.090601 |
| C14 | H39 | 1.088033 |
| C16 | C21 | 1.396320 |
| C17 | C20 | 1.500402 |
| C17 | C23 | 1.386249 |
| C18 | C22 | 1.458772 |
| C18 | C19 | 1.479651 |
| C19 | C26 | 1.392658 |
| C19 | C25 | 1.393185 |
| C20 | H41 | 1.092228 |
| C20 | H42 | 1.095883 |
| C21 | H43 | 1.076816 |
| C21 | C24 | 1.381916 |
| C23 | H44 | 1.080698 |
| C23 | C24 | 1.387658 |
| C24 | H45 | 1.082340 |
| C25 | C27 | 1.386488 |
| C25 | H46 | 1.082342 |
| C26 | H47 | 1.082638 |
| C26 | C28 | 1.386496 |
| C27 | C29 | 1.388346 |
| C27 | H48 | 1.082380 |
| C28 | H49 | 1.082358 |
| C28 | C29 | 1.388022 |
| C29 | H50 | 1.082469 |
| C30 | H52 | 1.086356 |
| C30 | H53 | 1.086221 |
| C30 | H51 | 1.085506 |
Solvation input
| CPCM Dielectric | -0.03931643Eh |
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 | -1385.00033152 | Eh |
| Nuclear Repulsion | 2690.98315568 | Eh |
| Electronic Energy | -4075.98348720 | Eh |
| One Electron Energy | -7231.32508423 | Eh |
| Two Electron Energy | 3155.34159703 | Eh |
| Potential Energy | -2764.23529107 | Eh |
| Kinetic Energy | 1379.23495955 | Eh |
| Virial Ratio | 2.00418012 | |
| Dispersion correction | -0.023904074 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.51039 | 32.37455 | -2.13585 |
| y | 24.36881 | -22.98930 | 1.37951 |
| z | -16.12769 | 13.98146 | -2.14623 |
| μ [Debye] | 8.45743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00033152 | Eh |
| Final Single Point Energy | -1385.02423559 | |
| CPCM Dielectric | -0.03931643 | Eh |
| Nuclear Repulsion | 2690.98315568 | Eh |
| Dispersion correction | -0.023904074 | Eh |
Report data
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