GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429311 |
| 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 | 1.345338 |
| O1 | C12 | 1.376063 |
| O2 | C23 | 1.427531 |
| O2 | C17 | 1.318800 |
| O3 | C17 | 1.204324 |
| O4 | N7 | 1.354878 |
| O4 | C24 | 1.415996 |
| O5 | C20 | 1.321655 |
| O5 | C25 | 1.424719 |
| O6 | C26 | 1.424162 |
| O6 | C21 | 1.321572 |
| N7 | C14 | 1.273358 |
| N8 | C19 | 1.310680 |
| N8 | C20 | 1.328225 |
| N9 | C19 | 1.313940 |
| N9 | C21 | 1.326394 |
| C10 | C13 | 1.392143 |
| C10 | C11 | 1.401624 |
| C10 | C14 | 1.477853 |
| C11 | C17 | 1.498404 |
| C11 | C12 | 1.383500 |
| C12 | C15 | 1.384621 |
| C13 | H27 | 1.081458 |
| C13 | C16 | 1.387315 |
| C14 | C18 | 1.494528 |
| C15 | H28 | 1.082069 |
| C15 | C16 | 1.382230 |
| C16 | H29 | 1.081717 |
| C18 | H31 | 1.092413 |
| C18 | H30 | 1.089048 |
| C18 | H32 | 1.087216 |
| C20 | C22 | 1.386421 |
| C21 | C22 | 1.389872 |
| C22 | H33 | 1.080451 |
| C23 | H36 | 1.089723 |
| C23 | H35 | 1.085644 |
| C23 | H34 | 1.089748 |
| C24 | H38 | 1.092310 |
| C24 | H37 | 1.092546 |
| C24 | H39 | 1.088818 |
| C25 | H40 | 1.087225 |
| C25 | H41 | 1.090589 |
| C25 | H42 | 1.090223 |
| C26 | H44 | 1.087190 |
| C26 | H43 | 1.090269 |
| C26 | H45 | 1.090343 |
Solvation input
| CPCM Dielectric | -0.03542628Eh |
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 | -1274.93726024 | Eh |
| Nuclear Repulsion | 2421.26258168 | Eh |
| Electronic Energy | -3696.19984192 | Eh |
| One Electron Energy | -6555.05557188 | Eh |
| Two Electron Energy | 2858.85572996 | Eh |
| Potential Energy | -2544.72230296 | Eh |
| Kinetic Energy | 1269.78504271 | Eh |
| Virial Ratio | 2.00405755 | |
| Dispersion correction | -0.021537161 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.23654 | 9.51366 | -0.72289 |
| y | 2.22492 | -2.43882 | -0.21390 |
| z | 4.98405 | -5.82229 | -0.83824 |
| μ [Debye] | 2.86554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93726024 | Eh |
| Final Single Point Energy | -1274.9587974 | |
| CPCM Dielectric | -0.03542628 | Eh |
| Nuclear Repulsion | 2421.26258168 | Eh |
| Dispersion correction | -0.021537161 | Eh |
Report data
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