GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429404 |
| 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 | C12 | 1.374720 |
| O1 | C19 | 1.342742 |
| O2 | C17 | 1.318526 |
| O2 | C23 | 1.429153 |
| O3 | C17 | 1.205235 |
| O4 | C24 | 1.413989 |
| O4 | N7 | 1.363118 |
| O5 | C25 | 1.423947 |
| O5 | C20 | 1.322006 |
| O6 | C21 | 1.321772 |
| O6 | C26 | 1.424437 |
| N7 | C14 | 1.272420 |
| N8 | C19 | 1.313993 |
| N8 | C20 | 1.326230 |
| N9 | C21 | 1.327135 |
| N9 | C19 | 1.311679 |
| C10 | C14 | 1.483015 |
| C10 | C13 | 1.390319 |
| C10 | C11 | 1.399950 |
| C11 | C17 | 1.489074 |
| C11 | C12 | 1.389887 |
| C12 | C15 | 1.383297 |
| C13 | C16 | 1.386713 |
| C13 | H27 | 1.081550 |
| C14 | C18 | 1.497215 |
| C15 | H28 | 1.082351 |
| C15 | C16 | 1.384312 |
| C16 | H29 | 1.081924 |
| C18 | H32 | 1.092615 |
| C18 | H30 | 1.087997 |
| C18 | H31 | 1.090531 |
| C20 | C22 | 1.389817 |
| C21 | C22 | 1.387214 |
| C22 | H33 | 1.080393 |
| C23 | H35 | 1.090508 |
| C23 | H36 | 1.090974 |
| C23 | H34 | 1.086485 |
| C24 | H37 | 1.092784 |
| C24 | H38 | 1.089006 |
| C24 | H39 | 1.093038 |
| C25 | H42 | 1.090403 |
| C25 | H40 | 1.090575 |
| C25 | H41 | 1.087264 |
| C26 | H45 | 1.090637 |
| C26 | H43 | 1.091095 |
| C26 | H44 | 1.087820 |
Solvation input
| CPCM Dielectric | -0.03390152Eh |
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 | -1274.93743034 | Eh |
| Nuclear Repulsion | 2423.33494088 | Eh |
| Electronic Energy | -3698.27237122 | Eh |
| One Electron Energy | -6558.24689145 | Eh |
| Two Electron Energy | 2859.97452023 | Eh |
| Potential Energy | -2544.70771294 | Eh |
| Kinetic Energy | 1269.77028260 | Eh |
| Virial Ratio | 2.00406936 | |
| Dispersion correction | -0.022045678 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.06502 | 10.72542 | 0.66039 |
| y | -1.73344 | 0.47123 | -1.26220 |
| z | -5.06195 | 4.39771 | -0.66424 |
| μ [Debye] | 3.99515 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93743034 | Eh |
| Final Single Point Energy | -1274.95947602 | |
| CPCM Dielectric | -0.03390152 | Eh |
| Nuclear Repulsion | 2423.33494088 | Eh |
| Dispersion correction | -0.022045678 | Eh |
Report data
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