GENERAL INFO
| Title: | picarbutrazox_E_CONF215_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401385 |
| 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 | 1.324663 |
| O1 | C11 | 1.459706 |
| O2 | C20 | 1.417676 |
| O2 | N7 | 1.347914 |
| O3 | C15 | 1.210037 |
| N4 | C15 | 1.365055 |
| N4 | H40 | 1.011336 |
| N4 | C16 | 1.387768 |
| N5 | C16 | 1.327793 |
| N5 | C17 | 1.325075 |
| N6 | C22 | 1.341562 |
| N6 | N9 | 1.323106 |
| N6 | C30 | 1.447623 |
| N7 | C18 | 1.274164 |
| N8 | C22 | 1.313966 |
| N8 | N10 | 1.325325 |
| N9 | N10 | 1.274667 |
| C11 | C12 | 1.522223 |
| C11 | C14 | 1.521931 |
| C11 | C13 | 1.521900 |
| C12 | H31 | 1.091402 |
| C12 | H33 | 1.087862 |
| C12 | H32 | 1.090823 |
| C13 | H36 | 1.091570 |
| C13 | H34 | 1.090984 |
| C13 | H35 | 1.088165 |
| C14 | H37 | 1.091253 |
| C14 | H38 | 1.091364 |
| C14 | H39 | 1.089856 |
| C16 | C21 | 1.395312 |
| C17 | C23 | 1.387018 |
| C17 | C20 | 1.504556 |
| C18 | C22 | 1.459740 |
| C18 | C19 | 1.480367 |
| C19 | C26 | 1.392143 |
| C19 | C25 | 1.391901 |
| C20 | H41 | 1.092066 |
| C20 | H42 | 1.093205 |
| C21 | C24 | 1.383255 |
| C21 | H43 | 1.076559 |
| C23 | C24 | 1.385470 |
| C23 | H44 | 1.081156 |
| C24 | H45 | 1.082253 |
| C25 | C27 | 1.386580 |
| C25 | H46 | 1.081933 |
| C26 | C28 | 1.386634 |
| C26 | H47 | 1.082022 |
| C27 | C29 | 1.387450 |
| C27 | H48 | 1.081669 |
| C28 | H49 | 1.081866 |
| C28 | C29 | 1.387679 |
| C29 | H50 | 1.082410 |
| C30 | H53 | 1.086323 |
| C30 | H51 | 1.086446 |
| C30 | H52 | 1.085601 |
Solvation input
| CPCM Dielectric | -0.03979281Eh |
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 | -1385.00129386 | Eh |
| Nuclear Repulsion | 2760.72252038 | Eh |
| Electronic Energy | -4145.72381424 | Eh |
| One Electron Energy | -7370.64433660 | Eh |
| Two Electron Energy | 3224.92052237 | Eh |
| Potential Energy | -2764.24028003 | Eh |
| Kinetic Energy | 1379.23898617 | Eh |
| Virial Ratio | 2.00417789 | |
| Dispersion correction | -0.025280247 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.31937 | 31.71250 | -1.60687 |
| y | 19.05139 | -16.00058 | 3.05081 |
| z | -11.48565 | 11.49117 | 0.00552 |
| μ [Debye] | 8.76441 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00129386 | Eh |
| Final Single Point Energy | -1385.0265741 | |
| CPCM Dielectric | -0.03979281 | Eh |
| Nuclear Repulsion | 2760.72252038 | Eh |
| Dispersion correction | -0.025280247 | Eh |
Report data
This HTML file
