GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429285 |
| 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 | 1.373411 |
| O1 | C19 | 1.342669 |
| O2 | C23 | 1.430185 |
| O2 | C17 | 1.317744 |
| O3 | C17 | 1.205559 |
| O4 | C24 | 1.414106 |
| O4 | N7 | 1.361892 |
| O5 | C25 | 1.424696 |
| O5 | C20 | 1.321658 |
| O6 | C26 | 1.425150 |
| O6 | C21 | 1.321796 |
| N7 | C14 | 1.273204 |
| N8 | C19 | 1.314348 |
| N8 | C20 | 1.326371 |
| N9 | C21 | 1.328494 |
| N9 | C19 | 1.311714 |
| C10 | C14 | 1.482833 |
| C10 | C13 | 1.390342 |
| C10 | C11 | 1.401497 |
| C11 | C17 | 1.490725 |
| C11 | C12 | 1.389325 |
| C12 | C15 | 1.384365 |
| C13 | C16 | 1.387009 |
| C13 | H27 | 1.081419 |
| C14 | C18 | 1.497685 |
| C15 | H28 | 1.082231 |
| C15 | C16 | 1.382719 |
| C16 | H29 | 1.081902 |
| C18 | H31 | 1.092525 |
| C18 | H32 | 1.087903 |
| C18 | H30 | 1.090531 |
| C20 | C22 | 1.389726 |
| C21 | C22 | 1.386729 |
| C22 | H33 | 1.080498 |
| C23 | H35 | 1.090811 |
| C23 | H36 | 1.090995 |
| C23 | H34 | 1.086860 |
| C24 | H39 | 1.093148 |
| C24 | H37 | 1.089022 |
| C24 | H38 | 1.093440 |
| C25 | H42 | 1.090236 |
| C25 | H40 | 1.090375 |
| C25 | H41 | 1.087186 |
| C26 | H45 | 1.087397 |
| C26 | H44 | 1.090260 |
| C26 | H43 | 1.090487 |
Solvation input
| CPCM Dielectric | -0.03384442Eh |
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 | -1274.93743068 | Eh |
| Nuclear Repulsion | 2400.43750297 | Eh |
| Electronic Energy | -3675.37493365 | Eh |
| One Electron Energy | -6512.47953618 | Eh |
| Two Electron Energy | 2837.10460253 | Eh |
| Potential Energy | -2544.69408018 | Eh |
| Kinetic Energy | 1269.75664950 | Eh |
| Virial Ratio | 2.00408014 | |
| Dispersion correction | -0.021285996 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.22644 | 10.90537 | 0.67893 |
| y | -0.98394 | -0.24981 | -1.23376 |
| z | -4.74586 | 3.92270 | -0.82316 |
| μ [Debye] | 4.14608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93743068 | Eh |
| Final Single Point Energy | -1274.95871668 | |
| CPCM Dielectric | -0.03384442 | Eh |
| Nuclear Repulsion | 2400.43750297 | Eh |
| Dispersion correction | -0.021285996 | Eh |
Report data
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