GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429431 |
| 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 | 1.343707 |
| O1 | C12 | 1.373247 |
| O2 | C23 | 1.426357 |
| O2 | C17 | 1.319176 |
| O3 | C17 | 1.205384 |
| O4 | N7 | 1.357206 |
| O4 | C24 | 1.415221 |
| O5 | C25 | 1.425672 |
| O5 | C20 | 1.321095 |
| O6 | C26 | 1.424524 |
| O6 | C21 | 1.321070 |
| N7 | C14 | 1.273400 |
| N8 | C19 | 1.311685 |
| N8 | C20 | 1.328991 |
| N9 | C19 | 1.313599 |
| N9 | C21 | 1.326396 |
| C10 | C13 | 1.392734 |
| C10 | C11 | 1.399587 |
| C10 | C14 | 1.477442 |
| C11 | C17 | 1.494429 |
| C11 | C12 | 1.393904 |
| C12 | C15 | 1.382799 |
| C13 | C16 | 1.383842 |
| C13 | H27 | 1.082128 |
| C14 | C18 | 1.495494 |
| C15 | C16 | 1.385043 |
| C15 | H28 | 1.082219 |
| C16 | H29 | 1.081702 |
| C18 | H32 | 1.086908 |
| C18 | H31 | 1.092039 |
| C18 | H30 | 1.090346 |
| C20 | C22 | 1.386656 |
| C21 | C22 | 1.390180 |
| C22 | H33 | 1.080560 |
| C23 | H34 | 1.090575 |
| C23 | H35 | 1.091103 |
| C23 | H36 | 1.086482 |
| C24 | H39 | 1.092651 |
| C24 | H37 | 1.088284 |
| C24 | H38 | 1.092175 |
| C25 | H41 | 1.089541 |
| C25 | H40 | 1.087046 |
| C25 | H42 | 1.090176 |
| C26 | H43 | 1.087144 |
| C26 | H44 | 1.090361 |
| C26 | H45 | 1.090318 |
Solvation input
| CPCM Dielectric | -0.03641187Eh |
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 | -1274.93656666 | Eh |
| Nuclear Repulsion | 2492.79951921 | Eh |
| Electronic Energy | -3767.73608587 | Eh |
| One Electron Energy | -6697.93787754 | Eh |
| Two Electron Energy | 2930.20179167 | Eh |
| Potential Energy | -2544.71720338 | Eh |
| Kinetic Energy | 1269.78063673 | Eh |
| Virial Ratio | 2.00406049 | |
| Dispersion correction | -0.023982791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.38350 | 9.27990 | -1.10361 |
| y | 8.32149 | -8.46927 | -0.14779 |
| z | -5.05413 | 3.29065 | -1.76348 |
| μ [Debye] | 5.30113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93656666 | Eh |
| Final Single Point Energy | -1274.96054945 | |
| CPCM Dielectric | -0.03641187 | Eh |
| Nuclear Repulsion | 2492.79951921 | Eh |
| Dispersion correction | -0.023982791 | Eh |
Report data
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