GENERAL INFO
| Title: | picarbutrazox_E_CONF379_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401315 |
| 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 | 1.324077 |
| O1 | C11 | 1.459159 |
| O2 | C20 | 1.420508 |
| O2 | N7 | 1.344929 |
| O3 | C15 | 1.210020 |
| N4 | C15 | 1.365221 |
| N4 | C16 | 1.386661 |
| N4 | H40 | 1.011506 |
| N5 | C17 | 1.327261 |
| N5 | C16 | 1.325150 |
| N6 | C22 | 1.342000 |
| N6 | C30 | 1.447933 |
| N6 | N9 | 1.323174 |
| N7 | C18 | 1.273839 |
| N8 | C22 | 1.313764 |
| N8 | N10 | 1.325530 |
| N9 | N10 | 1.274589 |
| C11 | C13 | 1.522020 |
| C11 | C14 | 1.522463 |
| C11 | C12 | 1.521963 |
| C12 | H32 | 1.088226 |
| C12 | H31 | 1.091498 |
| C12 | H33 | 1.090814 |
| C13 | H34 | 1.091409 |
| C13 | H36 | 1.091332 |
| C13 | H35 | 1.089849 |
| C14 | H38 | 1.091439 |
| C14 | H39 | 1.090765 |
| C14 | H37 | 1.087996 |
| C16 | C21 | 1.398848 |
| C17 | C20 | 1.503298 |
| C17 | C23 | 1.383501 |
| C18 | C22 | 1.459738 |
| C18 | C19 | 1.480330 |
| C19 | C26 | 1.392133 |
| C19 | C25 | 1.393065 |
| C20 | H42 | 1.091321 |
| C20 | H41 | 1.093342 |
| C21 | H43 | 1.076734 |
| C21 | C24 | 1.380778 |
| C23 | H44 | 1.081519 |
| C23 | C24 | 1.388084 |
| C24 | H45 | 1.082361 |
| C25 | H46 | 1.083047 |
| C25 | C27 | 1.386346 |
| C26 | C28 | 1.387032 |
| C26 | H47 | 1.082360 |
| C27 | C29 | 1.388613 |
| C27 | H48 | 1.082337 |
| C28 | C29 | 1.387822 |
| C28 | H49 | 1.082284 |
| C29 | H50 | 1.082450 |
| C30 | H51 | 1.085946 |
| C30 | H52 | 1.085641 |
| C30 | H53 | 1.086388 |
Solvation input
| CPCM Dielectric | -0.04108062Eh |
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 | -1385.00073499 | Eh |
| Nuclear Repulsion | 2855.57234060 | Eh |
| Electronic Energy | -4240.57307559 | Eh |
| One Electron Energy | -7560.83085611 | Eh |
| Two Electron Energy | 3320.25778052 | Eh |
| Potential Energy | -2764.24162773 | Eh |
| Kinetic Energy | 1379.24089274 | Eh |
| Virial Ratio | 2.00417610 | |
| Dispersion correction | -0.026065314 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.11325 | 24.51887 | 0.40561 |
| y | 21.22489 | -18.83805 | 2.38683 |
| z | -5.00740 | 3.12775 | -1.87965 |
| μ [Debye] | 7.79076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00073499 | Eh |
| Final Single Point Energy | -1385.02680031 | |
| CPCM Dielectric | -0.04108062 | Eh |
| Nuclear Repulsion | 2855.5723406 | Eh |
| Dispersion correction | -0.026065314 | Eh |
Report data
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