GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429406 |
| 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 | 1.343297 |
| O1 | C12 | 1.374661 |
| O2 | C23 | 1.430361 |
| O2 | C17 | 1.318374 |
| O3 | C17 | 1.205257 |
| O4 | N7 | 1.361876 |
| O4 | C24 | 1.414705 |
| O5 | C20 | 1.322026 |
| O5 | C25 | 1.424520 |
| O6 | C26 | 1.424237 |
| O6 | C21 | 1.322018 |
| N7 | C14 | 1.273288 |
| N8 | C19 | 1.311981 |
| N8 | C20 | 1.328743 |
| N9 | C19 | 1.314352 |
| N9 | C21 | 1.326530 |
| C10 | C14 | 1.482324 |
| C10 | C13 | 1.390807 |
| C10 | C11 | 1.400747 |
| C11 | C12 | 1.389323 |
| C11 | C17 | 1.490331 |
| C12 | C15 | 1.383755 |
| C13 | H27 | 1.081416 |
| C13 | C16 | 1.386607 |
| C14 | C18 | 1.498680 |
| C15 | C16 | 1.383262 |
| C15 | H28 | 1.082240 |
| C16 | H29 | 1.081821 |
| C18 | H31 | 1.090804 |
| C18 | H32 | 1.087860 |
| C18 | H30 | 1.092563 |
| C20 | C22 | 1.386763 |
| C21 | C22 | 1.389648 |
| C22 | H33 | 1.080635 |
| C23 | H36 | 1.086403 |
| C23 | H35 | 1.090021 |
| C23 | H34 | 1.090065 |
| C24 | H37 | 1.093410 |
| C24 | H38 | 1.093792 |
| C24 | H39 | 1.088916 |
| C25 | H42 | 1.087181 |
| C25 | H40 | 1.090749 |
| C25 | H41 | 1.090293 |
| C26 | H43 | 1.087185 |
| C26 | H44 | 1.090374 |
| C26 | H45 | 1.090587 |
Solvation input
| CPCM Dielectric | -0.03374120Eh |
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 | -1274.93761552 | Eh |
| Nuclear Repulsion | 2406.01229843 | Eh |
| Electronic Energy | -3680.94991395 | Eh |
| One Electron Energy | -6523.63270562 | Eh |
| Two Electron Energy | 2842.68279167 | Eh |
| Potential Energy | -2544.68930129 | Eh |
| Kinetic Energy | 1269.75168577 | Eh |
| Virial Ratio | 2.00408421 | |
| Dispersion correction | -0.021478983 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.00435 | 9.58229 | 0.57794 |
| y | -2.42891 | 0.93479 | -1.49412 |
| z | 6.48525 | -6.43034 | 0.05490 |
| μ [Debye] | 4.07435 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93761552 | Eh |
| Final Single Point Energy | -1274.9590945 | |
| CPCM Dielectric | -0.0337412 | Eh |
| Nuclear Repulsion | 2406.01229843 | Eh |
| Dispersion correction | -0.021478983 | Eh |
Report data
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