GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429401 |
| 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 | 1.343458 |
| O1 | C12 | 1.375874 |
| O2 | C23 | 1.429398 |
| O2 | C17 | 1.318340 |
| O3 | C17 | 1.204773 |
| O4 | C24 | 1.414109 |
| O4 | N7 | 1.361639 |
| O5 | C20 | 1.321844 |
| O5 | C25 | 1.424922 |
| O6 | C26 | 1.423976 |
| O6 | C21 | 1.322007 |
| N7 | C14 | 1.273162 |
| N8 | C19 | 1.311318 |
| N8 | C20 | 1.327456 |
| N9 | C19 | 1.314208 |
| N9 | C21 | 1.326561 |
| C10 | C14 | 1.482144 |
| C10 | C13 | 1.391207 |
| C10 | C11 | 1.399791 |
| C11 | C12 | 1.389370 |
| C11 | C17 | 1.490805 |
| C12 | C15 | 1.382864 |
| C13 | H27 | 1.081457 |
| C13 | C16 | 1.386455 |
| C14 | C18 | 1.497930 |
| C15 | C16 | 1.383821 |
| C15 | H28 | 1.082336 |
| C16 | H29 | 1.081923 |
| C18 | H32 | 1.090521 |
| C18 | H30 | 1.087755 |
| C18 | H31 | 1.092123 |
| C20 | C22 | 1.386982 |
| C21 | C22 | 1.389649 |
| C22 | H33 | 1.080350 |
| C23 | H35 | 1.086115 |
| C23 | H34 | 1.089783 |
| C23 | H36 | 1.089634 |
| C24 | H38 | 1.088609 |
| C24 | H39 | 1.092540 |
| C24 | H37 | 1.092728 |
| C25 | H40 | 1.086471 |
| C25 | H41 | 1.089941 |
| C25 | H42 | 1.089478 |
| C26 | H43 | 1.087067 |
| C26 | H44 | 1.090078 |
| C26 | H45 | 1.090118 |
Solvation input
| CPCM Dielectric | -0.03361068Eh |
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 | -1274.93747551 | Eh |
| Nuclear Repulsion | 2419.54820203 | Eh |
| Electronic Energy | -3694.48567753 | Eh |
| One Electron Energy | -6550.63309180 | Eh |
| Two Electron Energy | 2856.14741427 | Eh |
| Potential Energy | -2544.71438563 | Eh |
| Kinetic Energy | 1269.77691012 | Eh |
| Virial Ratio | 2.00406415 | |
| Dispersion correction | -0.021989496 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.69687 | 9.27206 | 0.57519 |
| y | -2.96874 | 1.48719 | -1.48156 |
| z | 6.56512 | -6.57453 | -0.00941 |
| μ [Debye] | 4.03973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93747551 | Eh |
| Final Single Point Energy | -1274.959465 | |
| CPCM Dielectric | -0.03361068 | Eh |
| Nuclear Repulsion | 2419.54820203 | Eh |
| Dispersion correction | -0.021989496 | Eh |
Report data
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