GENERAL INFO
| Title: | picarbutrazox_E_CONF308_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401338 |
| 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 | 1.459620 |
| O1 | C15 | 1.324655 |
| O2 | C20 | 1.412672 |
| O2 | N7 | 1.346614 |
| O3 | C15 | 1.209932 |
| N4 | H40 | 1.011552 |
| N4 | C16 | 1.387306 |
| N4 | C15 | 1.364892 |
| N5 | C17 | 1.324031 |
| N5 | C16 | 1.326423 |
| N6 | C30 | 1.448304 |
| N6 | C22 | 1.341268 |
| N6 | N9 | 1.322771 |
| N7 | C18 | 1.274695 |
| N8 | N10 | 1.324976 |
| N8 | C22 | 1.314317 |
| N9 | N10 | 1.275123 |
| C11 | C13 | 1.522394 |
| C11 | C14 | 1.522191 |
| C11 | C12 | 1.522226 |
| C12 | H31 | 1.091483 |
| C12 | H32 | 1.088037 |
| C12 | H33 | 1.090912 |
| C13 | H36 | 1.091295 |
| C13 | H34 | 1.091371 |
| C13 | H35 | 1.089822 |
| C14 | H39 | 1.091556 |
| C14 | H37 | 1.090790 |
| C14 | H38 | 1.088093 |
| C16 | C21 | 1.396353 |
| C17 | C23 | 1.385623 |
| C17 | C20 | 1.506352 |
| C18 | C22 | 1.459914 |
| C18 | C19 | 1.479517 |
| C19 | C25 | 1.392345 |
| C19 | C26 | 1.393733 |
| C20 | H41 | 1.093961 |
| C20 | H42 | 1.092155 |
| C21 | H43 | 1.076957 |
| C21 | C24 | 1.383058 |
| C23 | H44 | 1.081893 |
| C23 | C24 | 1.386671 |
| C24 | H45 | 1.082374 |
| C25 | C27 | 1.386927 |
| C25 | H46 | 1.082481 |
| C26 | H47 | 1.082863 |
| C26 | C28 | 1.386197 |
| C27 | H48 | 1.082190 |
| C27 | C29 | 1.387706 |
| C28 | C29 | 1.388442 |
| C28 | H49 | 1.082340 |
| C29 | H50 | 1.082470 |
| C30 | H51 | 1.086102 |
| C30 | H52 | 1.085653 |
| C30 | H53 | 1.086475 |
Solvation input
| CPCM Dielectric | -0.04169050Eh |
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 | -1385.00020686 | Eh |
| Nuclear Repulsion | 2875.54673997 | Eh |
| Electronic Energy | -4260.54694683 | Eh |
| One Electron Energy | -7601.18002893 | Eh |
| Two Electron Energy | 3340.63308210 | Eh |
| Potential Energy | -2764.23565026 | Eh |
| Kinetic Energy | 1379.23544340 | Eh |
| Virial Ratio | 2.00417968 | |
| Dispersion correction | -0.025792841 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.67136 | 21.21408 | 1.54272 |
| y | 20.76846 | -18.97925 | 1.78921 |
| z | -1.24540 | -0.24817 | -1.49358 |
| μ [Debye] | 7.10433 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00020686 | Eh |
| Final Single Point Energy | -1385.02599971 | |
| CPCM Dielectric | -0.0416905 | Eh |
| Nuclear Repulsion | 2875.54673997 | Eh |
| Dispersion correction | -0.025792841 | Eh |
Report data
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