GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429430 |
| 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 | C12 | 1.373710 |
| O1 | C19 | 1.343337 |
| O2 | C23 | 1.426309 |
| O2 | C17 | 1.320394 |
| O3 | C17 | 1.204963 |
| O4 | C24 | 1.415343 |
| O4 | N7 | 1.358153 |
| O5 | C20 | 1.321418 |
| O5 | C25 | 1.424973 |
| O6 | C21 | 1.321346 |
| O6 | C26 | 1.424491 |
| N7 | C14 | 1.273513 |
| N8 | C20 | 1.328855 |
| N8 | C19 | 1.311715 |
| N9 | C21 | 1.326285 |
| N9 | C19 | 1.313802 |
| C10 | C13 | 1.392584 |
| C10 | C14 | 1.477583 |
| C10 | C11 | 1.399595 |
| C11 | C17 | 1.493616 |
| C11 | C12 | 1.392776 |
| C12 | C15 | 1.382702 |
| C13 | H27 | 1.082158 |
| C13 | C16 | 1.384085 |
| C14 | C18 | 1.495027 |
| C15 | C16 | 1.385317 |
| C15 | H28 | 1.082202 |
| C16 | H29 | 1.081718 |
| C18 | H31 | 1.087118 |
| C18 | H32 | 1.092174 |
| C18 | H30 | 1.090409 |
| C20 | C22 | 1.386596 |
| C21 | C22 | 1.390021 |
| C22 | H33 | 1.080361 |
| C23 | H35 | 1.090600 |
| C23 | H36 | 1.086700 |
| C23 | H34 | 1.091105 |
| C24 | H39 | 1.092946 |
| C24 | H38 | 1.088678 |
| C24 | H37 | 1.092413 |
| C25 | H41 | 1.090292 |
| C25 | H42 | 1.089937 |
| C25 | H40 | 1.087094 |
| C26 | H45 | 1.090269 |
| C26 | H43 | 1.090415 |
| C26 | H44 | 1.087108 |
Solvation input
| CPCM Dielectric | -0.03650694Eh |
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 | -1274.93696474 | Eh |
| Nuclear Repulsion | 2486.36872400 | Eh |
| Electronic Energy | -3761.30568874 | Eh |
| One Electron Energy | -6685.06301403 | Eh |
| Two Electron Energy | 2923.75732529 | Eh |
| Potential Energy | -2544.71309019 | Eh |
| Kinetic Energy | 1269.77612545 | Eh |
| Virial Ratio | 2.00406437 | |
| Dispersion correction | -0.023734423 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.20410 | 9.21480 | -0.98930 |
| y | 8.79597 | -8.76200 | 0.03397 |
| z | 4.62120 | -2.78821 | 1.83298 |
| μ [Debye] | 5.29506 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93696474 | Eh |
| Final Single Point Energy | -1274.96069917 | |
| CPCM Dielectric | -0.03650694 | Eh |
| Nuclear Repulsion | 2486.368724 | Eh |
| Dispersion correction | -0.023734423 | Eh |
Report data
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