GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429397 |
| 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 | 1.342482 |
| O1 | C12 | 1.373024 |
| O2 | C23 | 1.429490 |
| O2 | C17 | 1.319392 |
| O3 | C17 | 1.205296 |
| O4 | N7 | 1.361858 |
| O4 | C24 | 1.413929 |
| O5 | C20 | 1.321410 |
| O5 | C25 | 1.425099 |
| O6 | C21 | 1.321775 |
| O6 | C26 | 1.423696 |
| N7 | C14 | 1.273013 |
| N8 | C20 | 1.328049 |
| N8 | C19 | 1.311700 |
| N9 | C21 | 1.326204 |
| N9 | C19 | 1.313975 |
| C10 | C11 | 1.401401 |
| C10 | C13 | 1.390824 |
| C10 | C14 | 1.483144 |
| C11 | C17 | 1.489622 |
| C11 | C12 | 1.389947 |
| C12 | C15 | 1.383111 |
| C13 | C16 | 1.386594 |
| C13 | H27 | 1.081437 |
| C14 | C18 | 1.497553 |
| C15 | H28 | 1.082204 |
| C15 | C16 | 1.383431 |
| C16 | H29 | 1.081827 |
| C18 | H32 | 1.087871 |
| C18 | H30 | 1.091120 |
| C18 | H31 | 1.092529 |
| C20 | C22 | 1.386812 |
| C21 | C22 | 1.389505 |
| C22 | H33 | 1.080446 |
| C23 | H36 | 1.089971 |
| C23 | H35 | 1.086141 |
| C23 | H34 | 1.090145 |
| C24 | H39 | 1.092743 |
| C24 | H38 | 1.092748 |
| C24 | H37 | 1.088922 |
| C25 | H40 | 1.087213 |
| C25 | H41 | 1.090196 |
| C25 | H42 | 1.090448 |
| C26 | H43 | 1.090272 |
| C26 | H44 | 1.087279 |
| C26 | H45 | 1.090418 |
Solvation input
| CPCM Dielectric | -0.03418567Eh |
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 | -1274.93774633 | Eh |
| Nuclear Repulsion | 2399.74350071 | Eh |
| Electronic Energy | -3674.68124704 | Eh |
| One Electron Energy | -6511.69174333 | Eh |
| Two Electron Energy | 2837.01049629 | Eh |
| Potential Energy | -2544.70784004 | Eh |
| Kinetic Energy | 1269.77009371 | Eh |
| Virial Ratio | 2.00406975 | |
| Dispersion correction | -0.021248370 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.25621 | 12.12397 | -1.13224 |
| y | 6.63041 | -6.73534 | -0.10493 |
| z | 0.08832 | -0.33370 | -0.24538 |
| μ [Debye] | 2.95678 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93774633 | Eh |
| Final Single Point Energy | -1274.9589947 | |
| CPCM Dielectric | -0.03418567 | Eh |
| Nuclear Repulsion | 2399.74350071 | Eh |
| Dispersion correction | -0.021248370 | Eh |
Report data
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