GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429420 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N3O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.344128 |
| O1 | C12 | 1.374371 |
| O2 | C17 | 1.318290 |
| O2 | C23 | 1.427643 |
| O3 | C17 | 1.204182 |
| O4 | C24 | 1.415398 |
| O4 | N7 | 1.355792 |
| O5 | C20 | 1.321586 |
| O5 | C25 | 1.423659 |
| O6 | C21 | 1.321331 |
| O6 | C26 | 1.423413 |
| N7 | C14 | 1.273855 |
| N8 | C19 | 1.314329 |
| N8 | C20 | 1.325747 |
| N9 | C21 | 1.329182 |
| N9 | C19 | 1.311358 |
| C10 | C11 | 1.400914 |
| C10 | C13 | 1.392278 |
| C10 | C14 | 1.478034 |
| C11 | C17 | 1.497385 |
| C11 | C12 | 1.384701 |
| C12 | C15 | 1.384932 |
| C13 | C16 | 1.387072 |
| C13 | H27 | 1.081693 |
| C14 | C18 | 1.495216 |
| C15 | H28 | 1.082010 |
| C15 | C16 | 1.383090 |
| C16 | H29 | 1.081745 |
| C18 | H32 | 1.088595 |
| C18 | H30 | 1.087946 |
| C18 | H31 | 1.092621 |
| C20 | C22 | 1.389144 |
| C21 | C22 | 1.386614 |
| C22 | H33 | 1.080492 |
| C23 | H35 | 1.086474 |
| C23 | H36 | 1.090851 |
| C23 | H34 | 1.090225 |
| C24 | H37 | 1.092842 |
| C24 | H38 | 1.088872 |
| C24 | H39 | 1.092281 |
| C25 | H42 | 1.090396 |
| C25 | H41 | 1.087155 |
| C25 | H40 | 1.090461 |
| C26 | H44 | 1.087232 |
| C26 | H43 | 1.090380 |
| C26 | H45 | 1.090584 |
Solvation input
| CPCM Dielectric | -0.03564650Eh |
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 | -1274.93761346 | Eh |
| Nuclear Repulsion | 2413.54945291 | Eh |
| Electronic Energy | -3688.48706637 | Eh |
| One Electron Energy | -6539.57877391 | Eh |
| Two Electron Energy | 2851.09170754 | Eh |
| Potential Energy | -2544.71214514 | Eh |
| Kinetic Energy | 1269.77453168 | Eh |
| Virial Ratio | 2.00406614 | |
| Dispersion correction | -0.021285398 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.27863 | 10.84761 | -0.43102 |
| y | 3.00125 | -3.70463 | -0.70338 |
| z | -1.09699 | 1.77142 | 0.67443 |
| μ [Debye] | 2.70839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93761346 | Eh |
| Final Single Point Energy | -1274.95889886 | |
| CPCM Dielectric | -0.0356465 | Eh |
| Nuclear Repulsion | 2413.54945291 | Eh |
| Dispersion correction | -0.021285398 | Eh |
Report data
This HTML file
