GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429388 |
| 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 | 1.345735 |
| O1 | C12 | 1.377701 |
| O2 | C23 | 1.431838 |
| O2 | C17 | 1.319227 |
| O3 | C17 | 1.206598 |
| O4 | N7 | 1.360843 |
| O4 | C24 | 1.416887 |
| O5 | C20 | 1.323195 |
| O5 | C25 | 1.425418 |
| O6 | C21 | 1.323147 |
| O6 | C26 | 1.426475 |
| N7 | C14 | 1.275226 |
| N8 | C19 | 1.314424 |
| N8 | C20 | 1.327246 |
| N9 | C19 | 1.311346 |
| N9 | C21 | 1.329521 |
| C10 | C14 | 1.477633 |
| C10 | C13 | 1.391573 |
| C10 | C11 | 1.400331 |
| C11 | C12 | 1.393586 |
| C11 | C17 | 1.494540 |
| C12 | C15 | 1.383052 |
| C13 | C16 | 1.384432 |
| C13 | H27 | 1.081860 |
| C14 | C18 | 1.494330 |
| C15 | C16 | 1.384495 |
| C15 | H28 | 1.081895 |
| C16 | H29 | 1.081269 |
| C18 | H31 | 1.086852 |
| C18 | H30 | 1.091840 |
| C18 | H32 | 1.089912 |
| C20 | C22 | 1.389209 |
| C21 | C22 | 1.385925 |
| C22 | H33 | 1.080251 |
| C23 | H35 | 1.085638 |
| C23 | H34 | 1.090133 |
| C23 | H36 | 1.089760 |
| C24 | H38 | 1.092448 |
| C24 | H37 | 1.091930 |
| C24 | H39 | 1.088090 |
| C25 | H42 | 1.086579 |
| C25 | H41 | 1.089612 |
| C25 | H40 | 1.089598 |
| C26 | H45 | 1.086558 |
| C26 | H44 | 1.089252 |
| C26 | H43 | 1.089649 |
Solvation input
| CPCM Dielectric | -0.04055184Eh |
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 | -1274.93213502 | Eh |
| Nuclear Repulsion | 2486.00169403 | Eh |
| Electronic Energy | -3760.93382905 | Eh |
| One Electron Energy | -6684.80547877 | Eh |
| Two Electron Energy | 2923.87164971 | Eh |
| Potential Energy | -2544.68177528 | Eh |
| Kinetic Energy | 1269.74964026 | Eh |
| Virial Ratio | 2.00408151 | |
| Dispersion correction | -0.023694236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.47578 | 8.13562 | -0.34015 |
| y | 7.65440 | -8.04948 | -0.39509 |
| z | -0.87425 | 1.00812 | 0.13387 |
| μ [Debye] | 1.36813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93213502 | Eh |
| Final Single Point Energy | -1274.95582925 | |
| CPCM Dielectric | -0.04055184 | Eh |
| Nuclear Repulsion | 2486.00169403 | Eh |
| Dispersion correction | -0.023694236 | Eh |
Report data
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