GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429367 |
| 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 | 1.377791 |
| O1 | C19 | 1.346829 |
| O2 | C17 | 1.318224 |
| O2 | C23 | 1.428841 |
| O3 | C17 | 1.207647 |
| O4 | N7 | 1.360420 |
| O4 | C24 | 1.416871 |
| O5 | C25 | 1.426007 |
| O5 | C20 | 1.323077 |
| O6 | C26 | 1.425317 |
| O6 | C21 | 1.323370 |
| N7 | C14 | 1.275361 |
| N8 | C19 | 1.311416 |
| N8 | C20 | 1.329380 |
| N9 | C19 | 1.314151 |
| N9 | C21 | 1.327128 |
| C10 | C13 | 1.392728 |
| C10 | C11 | 1.399481 |
| C10 | C14 | 1.477147 |
| C11 | C12 | 1.393542 |
| C11 | C17 | 1.493000 |
| C12 | C15 | 1.382504 |
| C13 | C16 | 1.383965 |
| C13 | H27 | 1.081772 |
| C14 | C18 | 1.494283 |
| C15 | C16 | 1.385236 |
| C15 | H28 | 1.081872 |
| C16 | H29 | 1.081283 |
| C18 | H32 | 1.086811 |
| C18 | H31 | 1.091975 |
| C18 | H30 | 1.089691 |
| C20 | C22 | 1.386007 |
| C21 | C22 | 1.389085 |
| C22 | H33 | 1.080253 |
| C23 | H36 | 1.090389 |
| C23 | H34 | 1.090797 |
| C23 | H35 | 1.085896 |
| C24 | H38 | 1.091889 |
| C24 | H37 | 1.088064 |
| C24 | H39 | 1.092590 |
| C25 | H41 | 1.089799 |
| C25 | H40 | 1.088986 |
| C25 | H42 | 1.086571 |
| C26 | H45 | 1.086571 |
| C26 | H43 | 1.089662 |
| C26 | H44 | 1.089612 |
Solvation input
| CPCM Dielectric | -0.04443580Eh |
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 | -1274.93267591 | Eh |
| Nuclear Repulsion | 2494.48187398 | Eh |
| Electronic Energy | -3769.41454990 | Eh |
| One Electron Energy | -6701.57912403 | Eh |
| Two Electron Energy | 2932.16457413 | Eh |
| Potential Energy | -2544.68472474 | Eh |
| Kinetic Energy | 1269.75204882 | Eh |
| Virial Ratio | 2.00408003 | |
| Dispersion correction | -0.024145461 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.08230 | 8.97143 | -1.11086 |
| y | 8.40081 | -8.58795 | -0.18715 |
| z | -5.28148 | 3.33189 | -1.94959 |
| μ [Debye] | 5.72325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93267591 | Eh |
| Final Single Point Energy | -1274.95682137 | |
| CPCM Dielectric | -0.0444358 | Eh |
| Nuclear Repulsion | 2494.48187398 | Eh |
| Dispersion correction | -0.024145461 | Eh |
Report data
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