GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429405 |
| 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 | 1.343783 |
| O1 | C12 | 1.374928 |
| O2 | C23 | 1.429259 |
| O2 | C17 | 1.318769 |
| O3 | C17 | 1.205046 |
| O4 | C24 | 1.413981 |
| O4 | N7 | 1.362191 |
| O5 | C20 | 1.321949 |
| O5 | C25 | 1.423855 |
| O6 | C21 | 1.321967 |
| O6 | C26 | 1.424566 |
| N7 | C14 | 1.272678 |
| N8 | C20 | 1.326735 |
| N8 | C19 | 1.314293 |
| N9 | C21 | 1.327836 |
| N9 | C19 | 1.311275 |
| C10 | C11 | 1.399630 |
| C10 | C13 | 1.390704 |
| C10 | C14 | 1.482400 |
| C11 | C12 | 1.389541 |
| C11 | C17 | 1.490415 |
| C12 | C15 | 1.383243 |
| C13 | C16 | 1.386807 |
| C13 | H27 | 1.081540 |
| C14 | C18 | 1.497661 |
| C15 | C16 | 1.384159 |
| C15 | H28 | 1.082008 |
| C16 | H29 | 1.081780 |
| C18 | H32 | 1.087944 |
| C18 | H30 | 1.092234 |
| C18 | H31 | 1.090551 |
| C20 | C22 | 1.389684 |
| C21 | C22 | 1.386786 |
| C22 | H33 | 1.080455 |
| C23 | H34 | 1.089907 |
| C23 | H35 | 1.086264 |
| C23 | H36 | 1.089927 |
| C24 | H39 | 1.088855 |
| C24 | H38 | 1.092821 |
| C24 | H37 | 1.092779 |
| C25 | H40 | 1.087216 |
| C25 | H41 | 1.090477 |
| C25 | H42 | 1.090206 |
| C26 | H43 | 1.087182 |
| C26 | H45 | 1.090394 |
| C26 | H44 | 1.090401 |
Solvation input
| CPCM Dielectric | -0.03367673Eh |
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 | -1274.93731664 | Eh |
| Nuclear Repulsion | 2418.21273459 | Eh |
| Electronic Energy | -3693.15005123 | Eh |
| One Electron Energy | -6547.99706793 | Eh |
| Two Electron Energy | 2854.84701670 | Eh |
| Potential Energy | -2544.70785774 | Eh |
| Kinetic Energy | 1269.77054110 | Eh |
| Virial Ratio | 2.00406906 | |
| Dispersion correction | -0.022004384 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.99785 | 8.19860 | 1.20075 |
| y | 7.30690 | -7.03819 | 0.26871 |
| z | 4.89265 | -3.85994 | 1.03271 |
| μ [Debye] | 4.08312 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93731664 | Eh |
| Final Single Point Energy | -1274.95932102 | |
| CPCM Dielectric | -0.03367673 | Eh |
| Nuclear Repulsion | 2418.21273459 | Eh |
| Dispersion correction | -0.022004384 | Eh |
Report data
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