GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429293 |
| 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 | 1.343644 |
| O1 | C12 | 1.375053 |
| O2 | C23 | 1.426484 |
| O2 | C17 | 1.320345 |
| O3 | C17 | 1.204488 |
| O4 | C24 | 1.415281 |
| O4 | N7 | 1.358127 |
| O5 | C25 | 1.424225 |
| O5 | C20 | 1.321440 |
| O6 | C26 | 1.424965 |
| O6 | C21 | 1.321301 |
| N7 | C14 | 1.273729 |
| N8 | C20 | 1.326302 |
| N8 | C19 | 1.313914 |
| N9 | C21 | 1.328526 |
| N9 | C19 | 1.311530 |
| C10 | C11 | 1.399440 |
| C10 | C14 | 1.477609 |
| C10 | C13 | 1.393374 |
| C11 | C12 | 1.391956 |
| C11 | C17 | 1.494177 |
| C12 | C15 | 1.382457 |
| C13 | H27 | 1.082054 |
| C13 | C16 | 1.384211 |
| C14 | C18 | 1.495474 |
| C15 | C16 | 1.385281 |
| C15 | H28 | 1.082247 |
| C16 | H29 | 1.081734 |
| C18 | H32 | 1.090030 |
| C18 | H31 | 1.092254 |
| C18 | H30 | 1.087146 |
| C20 | C22 | 1.390027 |
| C21 | C22 | 1.386509 |
| C22 | H33 | 1.080433 |
| C23 | H36 | 1.086612 |
| C23 | H35 | 1.090658 |
| C23 | H34 | 1.091126 |
| C24 | H37 | 1.088717 |
| C24 | H38 | 1.092968 |
| C24 | H39 | 1.092525 |
| C25 | H41 | 1.090348 |
| C25 | H42 | 1.087195 |
| C25 | H40 | 1.090245 |
| C26 | H44 | 1.087159 |
| C26 | H45 | 1.090082 |
| C26 | H43 | 1.090433 |
Solvation input
| CPCM Dielectric | -0.03671351Eh |
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 | -1274.93703428 | Eh |
| Nuclear Repulsion | 2482.27494469 | Eh |
| Electronic Energy | -3757.21197897 | Eh |
| One Electron Energy | -6676.83721116 | Eh |
| Two Electron Energy | 2919.62523219 | Eh |
| Potential Energy | -2544.71082208 | Eh |
| Kinetic Energy | 1269.77378780 | Eh |
| Virial Ratio | 2.00406627 | |
| Dispersion correction | -0.023590265 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.01923 | 6.97473 | -0.04451 |
| y | 9.10114 | -8.97908 | 0.12206 |
| z | 7.88796 | -5.79698 | 2.09098 |
| μ [Debye] | 5.32510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93703428 | Eh |
| Final Single Point Energy | -1274.96062454 | |
| CPCM Dielectric | -0.03671351 | Eh |
| Nuclear Repulsion | 2482.27494469 | Eh |
| Dispersion correction | -0.023590265 | Eh |
Report data
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