GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF8_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429243 |
| 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 | 1.347000 |
| O1 | C12 | 1.377794 |
| O2 | C23 | 1.428598 |
| O2 | C17 | 1.317970 |
| O3 | C17 | 1.207829 |
| O4 | N7 | 1.360846 |
| O4 | C24 | 1.416322 |
| O5 | C20 | 1.323158 |
| O5 | C25 | 1.426129 |
| O6 | C26 | 1.425267 |
| O6 | C21 | 1.323317 |
| N7 | C14 | 1.275308 |
| N8 | C19 | 1.311420 |
| N8 | C20 | 1.329146 |
| N9 | C19 | 1.314009 |
| N9 | C21 | 1.327241 |
| C10 | C13 | 1.392555 |
| C10 | C11 | 1.399071 |
| C10 | C14 | 1.477048 |
| C11 | C17 | 1.492685 |
| C11 | C12 | 1.394029 |
| C12 | C15 | 1.382381 |
| C13 | C16 | 1.383813 |
| C13 | H27 | 1.081868 |
| C14 | C18 | 1.494273 |
| C15 | C16 | 1.385508 |
| C15 | H28 | 1.081877 |
| C16 | H29 | 1.081274 |
| C18 | H32 | 1.086374 |
| C18 | H31 | 1.091561 |
| C18 | H30 | 1.089818 |
| C20 | C22 | 1.385946 |
| C21 | C22 | 1.389169 |
| C22 | H33 | 1.080228 |
| C23 | H36 | 1.090136 |
| C23 | H34 | 1.090600 |
| C23 | H35 | 1.085634 |
| C24 | H39 | 1.091230 |
| C24 | H38 | 1.087393 |
| C24 | H37 | 1.091830 |
| C25 | H40 | 1.088906 |
| C25 | H41 | 1.089583 |
| C25 | H42 | 1.086526 |
| C26 | H44 | 1.086547 |
| C26 | H45 | 1.089641 |
| C26 | H43 | 1.089564 |
Solvation input
| CPCM Dielectric | -0.04428518Eh |
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 | -1274.93271393 | Eh |
| Nuclear Repulsion | 2496.24140554 | Eh |
| Electronic Energy | -3771.17411948 | Eh |
| One Electron Energy | -6705.08477221 | Eh |
| Two Electron Energy | 2933.91065274 | Eh |
| Potential Energy | -2544.69248797 | Eh |
| Kinetic Energy | 1269.75977404 | Eh |
| Virial Ratio | 2.00407395 | |
| Dispersion correction | -0.024208727 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.19256 | 9.05338 | -1.13918 |
| y | 8.48577 | -8.65941 | -0.17364 |
| z | -5.24446 | 3.30072 | -1.94373 |
| μ [Debye] | 5.74355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93271393 | Eh |
| Final Single Point Energy | -1274.95692266 | |
| CPCM Dielectric | -0.04428518 | Eh |
| Nuclear Repulsion | 2496.24140554 | Eh |
| Dispersion correction | -0.024208727 | Eh |
Report data
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