GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429417 |
| 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 | 1.342649 |
| O1 | C12 | 1.373011 |
| O2 | C23 | 1.428909 |
| O2 | C17 | 1.319766 |
| O3 | C17 | 1.204364 |
| O4 | N7 | 1.360491 |
| O4 | C24 | 1.413762 |
| O5 | C20 | 1.320202 |
| O5 | C25 | 1.425331 |
| O6 | C21 | 1.321237 |
| O6 | C26 | 1.424180 |
| N7 | C14 | 1.271726 |
| N8 | C19 | 1.311560 |
| N8 | C20 | 1.329175 |
| N9 | C19 | 1.314055 |
| N9 | C21 | 1.326742 |
| C10 | C14 | 1.482290 |
| C10 | C13 | 1.391374 |
| C10 | C11 | 1.399245 |
| C11 | C12 | 1.394202 |
| C11 | C17 | 1.494599 |
| C12 | C15 | 1.382978 |
| C13 | C16 | 1.384173 |
| C13 | H27 | 1.081848 |
| C14 | C18 | 1.493084 |
| C15 | C16 | 1.384514 |
| C15 | H28 | 1.082233 |
| C16 | H29 | 1.081702 |
| C18 | H31 | 1.089723 |
| C18 | H32 | 1.092183 |
| C18 | H30 | 1.086700 |
| C20 | C22 | 1.386663 |
| C21 | C22 | 1.389822 |
| C22 | H33 | 1.081047 |
| C23 | H36 | 1.086648 |
| C23 | H35 | 1.090567 |
| C23 | H34 | 1.090453 |
| C24 | H38 | 1.088639 |
| C24 | H37 | 1.093021 |
| C24 | H39 | 1.091948 |
| C25 | H42 | 1.087180 |
| C25 | H40 | 1.089609 |
| C25 | H41 | 1.090501 |
| C26 | H44 | 1.087216 |
| C26 | H45 | 1.090661 |
| C26 | H43 | 1.090721 |
Solvation input
| CPCM Dielectric | -0.03344962Eh |
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 | -1274.93541202 | Eh |
| Nuclear Repulsion | 2488.46266851 | Eh |
| Electronic Energy | -3763.39808053 | Eh |
| One Electron Energy | -6689.31109382 | Eh |
| Two Electron Energy | 2925.91301329 | Eh |
| Potential Energy | -2544.71881961 | Eh |
| Kinetic Energy | 1269.78340758 | Eh |
| Virial Ratio | 2.00405739 | |
| Dispersion correction | -0.023695557 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.05507 | 7.86715 | -0.18792 |
| y | 7.58429 | -7.98713 | -0.40284 |
| z | -0.99584 | 1.01680 | 0.02096 |
| μ [Debye] | 1.13112 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93541202 | Eh |
| Final Single Point Energy | -1274.95910758 | |
| CPCM Dielectric | -0.03344962 | Eh |
| Nuclear Repulsion | 2488.46266851 | Eh |
| Dispersion correction | -0.023695557 | Eh |
Report data
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