GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429292 |
| 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 | 1.344434 |
| O1 | C12 | 1.375925 |
| O2 | C23 | 1.428928 |
| O2 | C17 | 1.318031 |
| O3 | C17 | 1.205477 |
| O4 | C24 | 1.414812 |
| O4 | N7 | 1.361131 |
| O5 | C20 | 1.321921 |
| O5 | C25 | 1.423436 |
| O6 | C21 | 1.321559 |
| O6 | C26 | 1.424674 |
| N7 | C14 | 1.273513 |
| N8 | C20 | 1.327078 |
| N8 | C19 | 1.313983 |
| N9 | C21 | 1.326819 |
| N9 | C19 | 1.311272 |
| C10 | C11 | 1.399837 |
| C10 | C13 | 1.391920 |
| C10 | C14 | 1.482140 |
| C11 | C17 | 1.491333 |
| C11 | C12 | 1.391297 |
| C12 | C15 | 1.382201 |
| C13 | C16 | 1.385450 |
| C13 | H27 | 1.081512 |
| C14 | C18 | 1.497953 |
| C15 | C16 | 1.384681 |
| C15 | H28 | 1.082227 |
| C16 | H29 | 1.081839 |
| C18 | H31 | 1.092044 |
| C18 | H32 | 1.090863 |
| C18 | H30 | 1.087809 |
| C20 | C22 | 1.389364 |
| C21 | C22 | 1.386989 |
| C22 | H33 | 1.080545 |
| C23 | H35 | 1.090861 |
| C23 | H36 | 1.087251 |
| C23 | H34 | 1.090644 |
| C24 | H37 | 1.089063 |
| C24 | H39 | 1.093478 |
| C24 | H38 | 1.093306 |
| C25 | H40 | 1.087219 |
| C25 | H42 | 1.090400 |
| C25 | H41 | 1.090648 |
| C26 | H45 | 1.087030 |
| C26 | H43 | 1.090659 |
| C26 | H44 | 1.090238 |
Solvation input
| CPCM Dielectric | -0.03329540Eh |
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 | -1274.93650699 | Eh |
| Nuclear Repulsion | 2436.21164297 | Eh |
| Electronic Energy | -3711.14814996 | Eh |
| One Electron Energy | -6583.90145087 | Eh |
| Two Electron Energy | 2872.75330091 | Eh |
| Potential Energy | -2544.70307942 | Eh |
| Kinetic Energy | 1269.76657243 | Eh |
| Virial Ratio | 2.00407156 | |
| Dispersion correction | -0.022595546 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.29289 | 7.41379 | 1.12090 |
| y | 8.49452 | -8.13765 | 0.35687 |
| z | 4.86663 | -3.82595 | 1.04068 |
| μ [Debye] | 3.99216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93650699 | Eh |
| Final Single Point Energy | -1274.95910253 | |
| CPCM Dielectric | -0.0332954 | Eh |
| Nuclear Repulsion | 2436.21164297 | Eh |
| Dispersion correction | -0.022595546 | Eh |
Report data
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