GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429385 |
| 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 | 1.347531 |
| O1 | C12 | 1.379385 |
| O2 | C17 | 1.319690 |
| O2 | C23 | 1.430578 |
| O3 | C17 | 1.207165 |
| O4 | C24 | 1.416878 |
| O4 | N7 | 1.360785 |
| O5 | C25 | 1.426469 |
| O5 | C20 | 1.324443 |
| O6 | C21 | 1.324181 |
| O6 | C26 | 1.425123 |
| N7 | C14 | 1.275761 |
| N8 | C19 | 1.311399 |
| N8 | C20 | 1.327864 |
| N9 | C19 | 1.314233 |
| N9 | C21 | 1.327215 |
| C10 | C14 | 1.476493 |
| C10 | C11 | 1.399626 |
| C10 | C13 | 1.391792 |
| C11 | C17 | 1.492641 |
| C11 | C12 | 1.388268 |
| C12 | C15 | 1.381839 |
| C13 | C16 | 1.385569 |
| C13 | H27 | 1.081866 |
| C14 | C18 | 1.493769 |
| C15 | H28 | 1.082106 |
| C15 | C16 | 1.385046 |
| C16 | H29 | 1.081337 |
| C18 | H32 | 1.092228 |
| C18 | H30 | 1.086661 |
| C18 | H31 | 1.091515 |
| C20 | C22 | 1.386277 |
| C21 | C22 | 1.388714 |
| C22 | H33 | 1.080338 |
| C23 | H36 | 1.090299 |
| C23 | H35 | 1.085700 |
| C23 | H34 | 1.089463 |
| C24 | H38 | 1.092588 |
| C24 | H39 | 1.092178 |
| C24 | H37 | 1.088087 |
| C25 | H41 | 1.086629 |
| C25 | H40 | 1.089675 |
| C25 | H42 | 1.089990 |
| C26 | H43 | 1.086652 |
| C26 | H44 | 1.089592 |
| C26 | H45 | 1.089721 |
Solvation input
| CPCM Dielectric | -0.04339519Eh |
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 | -1274.93434208 | Eh |
| Nuclear Repulsion | 2447.91645351 | Eh |
| Electronic Energy | -3722.85079559 | Eh |
| One Electron Energy | -6609.22125540 | Eh |
| Two Electron Energy | 2886.37045982 | Eh |
| Potential Energy | -2544.68112473 | Eh |
| Kinetic Energy | 1269.74678265 | Eh |
| Virial Ratio | 2.00408551 | |
| Dispersion correction | -0.021868546 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.02600 | 10.27297 | -1.75303 |
| y | 7.48837 | -8.07102 | -0.58265 |
| z | -0.18302 | 0.29811 | 0.11509 |
| μ [Debye] | 4.70462 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93434208 | Eh |
| Final Single Point Energy | -1274.95621062 | |
| CPCM Dielectric | -0.04339519 | Eh |
| Nuclear Repulsion | 2447.91645351 | Eh |
| Dispersion correction | -0.021868546 | Eh |
Report data
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