GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429422 |
| 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 | 1.344876 |
| O1 | C12 | 1.374925 |
| O2 | C17 | 1.318389 |
| O2 | C23 | 1.427189 |
| O3 | C17 | 1.204088 |
| O4 | C24 | 1.415383 |
| O4 | N7 | 1.354552 |
| O5 | C20 | 1.321499 |
| O5 | C25 | 1.423727 |
| O6 | C21 | 1.321177 |
| O6 | C26 | 1.423429 |
| N7 | C14 | 1.273464 |
| N8 | C19 | 1.314184 |
| N8 | C20 | 1.325885 |
| N9 | C21 | 1.328763 |
| N9 | C19 | 1.311196 |
| C10 | C11 | 1.401177 |
| C10 | C13 | 1.392490 |
| C10 | C14 | 1.478189 |
| C11 | C17 | 1.497942 |
| C11 | C12 | 1.384047 |
| C12 | C15 | 1.384876 |
| C13 | C16 | 1.387129 |
| C13 | H27 | 1.081389 |
| C14 | C18 | 1.495192 |
| C15 | H28 | 1.081863 |
| C15 | C16 | 1.382732 |
| C16 | H29 | 1.081601 |
| C18 | H31 | 1.088861 |
| C18 | H32 | 1.087364 |
| C18 | H30 | 1.092457 |
| C20 | C22 | 1.389150 |
| C21 | C22 | 1.386542 |
| C22 | H33 | 1.080431 |
| C23 | H36 | 1.086060 |
| C23 | H34 | 1.089877 |
| C23 | H35 | 1.090295 |
| C24 | H39 | 1.092674 |
| C24 | H37 | 1.088668 |
| C24 | H38 | 1.092266 |
| C25 | H41 | 1.090359 |
| C25 | H40 | 1.087166 |
| C25 | H42 | 1.090373 |
| C26 | H45 | 1.087160 |
| C26 | H44 | 1.090353 |
| C26 | H43 | 1.090579 |
Solvation input
| CPCM Dielectric | -0.03549221Eh |
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 | -1274.93722108 | Eh |
| Nuclear Repulsion | 2413.85095430 | Eh |
| Electronic Energy | -3688.78817538 | Eh |
| One Electron Energy | -6540.21080077 | Eh |
| Two Electron Energy | 2851.42262540 | Eh |
| Potential Energy | -2544.72201217 | Eh |
| Kinetic Energy | 1269.78479110 | Eh |
| Virial Ratio | 2.00405772 | |
| Dispersion correction | -0.021350214 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.39321 | 10.87865 | -0.51457 |
| y | 2.91231 | -3.64399 | -0.73168 |
| z | -0.95140 | 1.66285 | 0.71144 |
| μ [Debye] | 2.90509 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93722108 | Eh |
| Final Single Point Energy | -1274.95857129 | |
| CPCM Dielectric | -0.03549221 | Eh |
| Nuclear Repulsion | 2413.8509543 | Eh |
| Dispersion correction | -0.021350214 | Eh |
Report data
This HTML file
