GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429393 |
| 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 | 1.345565 |
| O1 | C12 | 1.377844 |
| O2 | C23 | 1.431316 |
| O2 | C17 | 1.319670 |
| O3 | C17 | 1.206411 |
| O4 | N7 | 1.361596 |
| O4 | C24 | 1.417144 |
| O5 | C20 | 1.323056 |
| O5 | C25 | 1.426134 |
| O6 | C21 | 1.323459 |
| O6 | C26 | 1.425251 |
| N7 | C14 | 1.275153 |
| N8 | C19 | 1.311315 |
| N8 | C20 | 1.329282 |
| N9 | C19 | 1.314485 |
| N9 | C21 | 1.327222 |
| C10 | C14 | 1.477804 |
| C10 | C13 | 1.391655 |
| C10 | C11 | 1.400038 |
| C11 | C12 | 1.393833 |
| C11 | C17 | 1.494051 |
| C12 | C15 | 1.383008 |
| C13 | C16 | 1.384341 |
| C13 | H27 | 1.081908 |
| C14 | C18 | 1.494435 |
| C15 | C16 | 1.384670 |
| C15 | H28 | 1.081915 |
| C16 | H29 | 1.081295 |
| C18 | H32 | 1.086856 |
| C18 | H31 | 1.091910 |
| C18 | H30 | 1.090001 |
| C20 | C22 | 1.385949 |
| C21 | C22 | 1.389219 |
| C22 | H33 | 1.080299 |
| C23 | H36 | 1.085630 |
| C23 | H35 | 1.090166 |
| C23 | H34 | 1.089817 |
| C24 | H38 | 1.092644 |
| C24 | H37 | 1.091898 |
| C24 | H39 | 1.088110 |
| C25 | H41 | 1.086543 |
| C25 | H42 | 1.089271 |
| C25 | H40 | 1.089666 |
| C26 | H44 | 1.086587 |
| C26 | H45 | 1.089687 |
| C26 | H43 | 1.089645 |
Solvation input
| CPCM Dielectric | -0.04033279Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93212313 | Eh |
| Nuclear Repulsion | 2487.42780982 | Eh |
| Electronic Energy | -3762.35993295 | Eh |
| One Electron Energy | -6687.64120825 | Eh |
| Two Electron Energy | 2925.28127530 | Eh |
| Potential Energy | -2544.68240497 | Eh |
| Kinetic Energy | 1269.75028184 | Eh |
| Virial Ratio | 2.00408099 | |
| Dispersion correction | -0.023737989 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.44006 | 8.10530 | -0.33476 |
| y | 7.77658 | -8.16891 | -0.39233 |
| z | -0.75017 | 0.86688 | 0.11671 |
| μ [Debye] | 1.34404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93212313 | Eh |
| Final Single Point Energy | -1274.95586112 | |
| CPCM Dielectric | -0.04033279 | Eh |
| Nuclear Repulsion | 2487.42780982 | Eh |
| Dispersion correction | -0.023737989 | Eh |
Report data
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