GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429395 |
| 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 | 1.343193 |
| O1 | C12 | 1.372235 |
| O2 | C23 | 1.429277 |
| O2 | C17 | 1.322124 |
| O3 | C17 | 1.203920 |
| O4 | C24 | 1.413966 |
| O4 | N7 | 1.362904 |
| O5 | C20 | 1.321711 |
| O5 | C25 | 1.424466 |
| O6 | C21 | 1.321617 |
| O6 | C26 | 1.424369 |
| N7 | C14 | 1.273119 |
| N8 | C20 | 1.326267 |
| N8 | C19 | 1.314368 |
| N9 | C19 | 1.311247 |
| N9 | C21 | 1.328297 |
| C10 | C13 | 1.390614 |
| C10 | C14 | 1.483184 |
| C10 | C11 | 1.403229 |
| C11 | C17 | 1.490346 |
| C11 | C12 | 1.390674 |
| C12 | C15 | 1.384586 |
| C13 | H27 | 1.081365 |
| C13 | C16 | 1.386289 |
| C14 | C18 | 1.498103 |
| C15 | H28 | 1.082143 |
| C15 | C16 | 1.382585 |
| C16 | H29 | 1.081659 |
| C18 | H30 | 1.090835 |
| C18 | H31 | 1.092197 |
| C18 | H32 | 1.087435 |
| C20 | C22 | 1.389784 |
| C21 | C22 | 1.386343 |
| C22 | H33 | 1.080598 |
| C23 | H34 | 1.086248 |
| C23 | H35 | 1.090139 |
| C23 | H36 | 1.090316 |
| C24 | H38 | 1.092567 |
| C24 | H39 | 1.088824 |
| C24 | H37 | 1.092847 |
| C25 | H40 | 1.090307 |
| C25 | H41 | 1.087150 |
| C25 | H42 | 1.090401 |
| C26 | H45 | 1.086926 |
| C26 | H43 | 1.090198 |
| C26 | H44 | 1.090561 |
Solvation input
| CPCM Dielectric | -0.03552364Eh |
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 | -1274.93690065 | Eh |
| Nuclear Repulsion | 2397.38919074 | Eh |
| Electronic Energy | -3672.32609139 | Eh |
| One Electron Energy | -6506.52237928 | Eh |
| Two Electron Energy | 2834.19628790 | Eh |
| Potential Energy | -2544.70004436 | Eh |
| Kinetic Energy | 1269.76314371 | Eh |
| Virial Ratio | 2.00407458 | |
| Dispersion correction | -0.021075359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.59269 | 10.24716 | -0.34552 |
| y | 8.35265 | -7.99100 | 0.36165 |
| z | 6.94898 | -5.60441 | 1.34457 |
| μ [Debye] | 3.64643 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93690065 | Eh |
| Final Single Point Energy | -1274.95797601 | |
| CPCM Dielectric | -0.03552364 | Eh |
| Nuclear Repulsion | 2397.38919074 | Eh |
| Dispersion correction | -0.021075359 | Eh |
Report data
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