GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429280 |
| 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 | 1.343371 |
| O1 | C12 | 1.373245 |
| O2 | C23 | 1.426359 |
| O2 | C17 | 1.319549 |
| O3 | C17 | 1.205069 |
| O4 | N7 | 1.358003 |
| O4 | C24 | 1.415068 |
| O5 | C25 | 1.424879 |
| O5 | C20 | 1.321149 |
| O6 | C26 | 1.424344 |
| O6 | C21 | 1.321266 |
| N7 | C14 | 1.273393 |
| N8 | C19 | 1.311790 |
| N8 | C20 | 1.328863 |
| N9 | C19 | 1.313611 |
| N9 | C21 | 1.326177 |
| C10 | C13 | 1.392875 |
| C10 | C11 | 1.399387 |
| C10 | C14 | 1.477572 |
| C11 | C17 | 1.493925 |
| C11 | C12 | 1.393522 |
| C12 | C15 | 1.382638 |
| C13 | C16 | 1.383738 |
| C13 | H27 | 1.082122 |
| C14 | C18 | 1.495560 |
| C15 | C16 | 1.385137 |
| C15 | H28 | 1.082213 |
| C16 | H29 | 1.081681 |
| C18 | H32 | 1.086877 |
| C18 | H31 | 1.092024 |
| C18 | H30 | 1.090309 |
| C20 | C22 | 1.386640 |
| C21 | C22 | 1.389992 |
| C22 | H33 | 1.080544 |
| C23 | H36 | 1.090494 |
| C23 | H34 | 1.090940 |
| C23 | H35 | 1.086454 |
| C24 | H37 | 1.092850 |
| C24 | H38 | 1.088530 |
| C24 | H39 | 1.092419 |
| C25 | H40 | 1.089581 |
| C25 | H42 | 1.087114 |
| C25 | H41 | 1.090236 |
| C26 | H44 | 1.087124 |
| C26 | H45 | 1.090280 |
| C26 | H43 | 1.090317 |
Solvation input
| CPCM Dielectric | -0.03648008Eh |
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 | -1274.93676556 | Eh |
| Nuclear Repulsion | 2489.81965089 | Eh |
| Electronic Energy | -3764.75641645 | Eh |
| One Electron Energy | -6691.97022633 | Eh |
| Two Electron Energy | 2927.21380987 | Eh |
| Potential Energy | -2544.71983835 | Eh |
| Kinetic Energy | 1269.78307279 | Eh |
| Virial Ratio | 2.00405872 | |
| Dispersion correction | -0.023855603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.44550 | 9.34610 | -1.09940 |
| y | 8.30471 | -8.46332 | -0.15861 |
| z | -5.08805 | 3.32262 | -1.76542 |
| μ [Debye] | 5.30168 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93676556 | Eh |
| Final Single Point Energy | -1274.96062116 | |
| CPCM Dielectric | -0.03648008 | Eh |
| Nuclear Repulsion | 2489.81965089 | Eh |
| Dispersion correction | -0.023855603 | Eh |
Report data
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