GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429299 |
| 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 | 1.377171 |
| O1 | C19 | 1.344297 |
| O2 | C17 | 1.319630 |
| O2 | C23 | 1.427921 |
| O3 | C17 | 1.203324 |
| O4 | C24 | 1.415243 |
| O4 | N7 | 1.356447 |
| O5 | C20 | 1.322392 |
| O5 | C25 | 1.424386 |
| O6 | C21 | 1.321394 |
| O6 | C26 | 1.424041 |
| N7 | C14 | 1.274132 |
| N8 | C19 | 1.311554 |
| N8 | C20 | 1.328095 |
| N9 | C19 | 1.314132 |
| N9 | C21 | 1.326141 |
| C10 | C14 | 1.477604 |
| C10 | C11 | 1.401013 |
| C10 | C13 | 1.392405 |
| C11 | C12 | 1.383780 |
| C11 | C17 | 1.497160 |
| C12 | C15 | 1.383573 |
| C13 | C16 | 1.386949 |
| C13 | H27 | 1.081626 |
| C14 | C18 | 1.495281 |
| C15 | C16 | 1.383037 |
| C15 | H28 | 1.082099 |
| C16 | H29 | 1.081636 |
| C18 | H32 | 1.088657 |
| C18 | H30 | 1.087898 |
| C18 | H31 | 1.092576 |
| C20 | C22 | 1.386505 |
| C21 | C22 | 1.389653 |
| C22 | H33 | 1.080407 |
| C23 | H35 | 1.089840 |
| C23 | H34 | 1.086432 |
| C23 | H36 | 1.090551 |
| C24 | H37 | 1.092184 |
| C24 | H38 | 1.088711 |
| C24 | H39 | 1.092599 |
| C25 | H41 | 1.089974 |
| C25 | H40 | 1.087028 |
| C25 | H42 | 1.090284 |
| C26 | H43 | 1.087148 |
| C26 | H44 | 1.089978 |
| C26 | H45 | 1.089876 |
Solvation input
| CPCM Dielectric | -0.03537702Eh |
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 | -1274.93815840 | Eh |
| Nuclear Repulsion | 2446.15094182 | Eh |
| Electronic Energy | -3721.08910023 | Eh |
| One Electron Energy | -6604.55081899 | Eh |
| Two Electron Energy | 2883.46171876 | Eh |
| Potential Energy | -2544.72335042 | Eh |
| Kinetic Energy | 1269.78519202 | Eh |
| Virial Ratio | 2.00405814 | |
| Dispersion correction | -0.022197537 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.06661 | 8.79435 | -0.27226 |
| y | 7.28471 | -7.44974 | -0.16503 |
| z | -3.10267 | 1.57611 | -1.52656 |
| μ [Debye] | 3.96369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9381584 | Eh |
| Final Single Point Energy | -1274.96035594 | |
| CPCM Dielectric | -0.03537702 | Eh |
| Nuclear Repulsion | 2446.15094182 | Eh |
| Dispersion correction | -0.022197537 | Eh |
Report data
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