GENERAL INFO
| Title: | picarbutrazox_Z_CONF394_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400896 |
| 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 | 1.324964 |
| O1 | C11 | 1.458396 |
| O2 | N7 | 1.352378 |
| O2 | C20 | 1.415860 |
| O3 | C15 | 1.210005 |
| N4 | C15 | 1.364551 |
| N4 | H40 | 1.011330 |
| N4 | C16 | 1.387902 |
| N5 | C16 | 1.327371 |
| N5 | C17 | 1.325301 |
| N6 | C30 | 1.446506 |
| N6 | N9 | 1.321501 |
| N6 | C22 | 1.335523 |
| N7 | C18 | 1.273034 |
| N8 | C22 | 1.311612 |
| N8 | N10 | 1.328041 |
| N9 | N10 | 1.275632 |
| C11 | C12 | 1.522308 |
| C11 | C13 | 1.522262 |
| C11 | C14 | 1.522259 |
| C12 | H33 | 1.091416 |
| C12 | H32 | 1.089786 |
| C12 | H31 | 1.091384 |
| C13 | H34 | 1.088112 |
| C13 | H36 | 1.091404 |
| C13 | H35 | 1.090684 |
| C14 | H38 | 1.091473 |
| C14 | H37 | 1.090742 |
| C14 | H39 | 1.088026 |
| C16 | C21 | 1.395359 |
| C17 | C23 | 1.387111 |
| C17 | C20 | 1.505017 |
| C18 | C19 | 1.471763 |
| C18 | C22 | 1.472370 |
| C19 | C25 | 1.394389 |
| C19 | C26 | 1.396266 |
| C20 | H41 | 1.093079 |
| C20 | H42 | 1.092247 |
| C21 | C24 | 1.382876 |
| C21 | H43 | 1.076861 |
| C23 | H44 | 1.081474 |
| C23 | C24 | 1.385775 |
| C24 | H45 | 1.082332 |
| C25 | C27 | 1.386957 |
| C25 | H46 | 1.083387 |
| C26 | H47 | 1.082111 |
| C26 | C28 | 1.384156 |
| C27 | C29 | 1.387141 |
| C27 | H48 | 1.082091 |
| C28 | C29 | 1.389587 |
| C28 | H49 | 1.082283 |
| C29 | H50 | 1.082295 |
| C30 | H52 | 1.086569 |
| C30 | H53 | 1.085533 |
| C30 | H51 | 1.087735 |
Solvation input
| CPCM Dielectric | -0.04044392Eh |
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 | -1384.99990301 | Eh |
| Nuclear Repulsion | 2746.19815286 | Eh |
| Electronic Energy | -4131.19805587 | Eh |
| One Electron Energy | -7342.52831125 | Eh |
| Two Electron Energy | 3211.33025538 | Eh |
| Potential Energy | -2764.22721570 | Eh |
| Kinetic Energy | 1379.22731269 | Eh |
| Virial Ratio | 2.00418538 | |
| Dispersion correction | -0.025049231 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.75926 | 32.48863 | 0.72938 |
| y | 10.95496 | -9.89364 | 1.06131 |
| z | 17.33988 | -14.26535 | 3.07454 |
| μ [Debye] | 8.47267 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99990301 | Eh |
| Final Single Point Energy | -1385.02495224 | |
| CPCM Dielectric | -0.04044392 | Eh |
| Nuclear Repulsion | 2746.19815286 | Eh |
| Dispersion correction | -0.025049231 | Eh |
Report data
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