GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429268 |
| 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 | 1.345419 |
| O1 | C12 | 1.375893 |
| O2 | C23 | 1.431900 |
| O2 | C17 | 1.317988 |
| O3 | C17 | 1.208329 |
| O4 | C24 | 1.415267 |
| O4 | N7 | 1.366363 |
| O5 | C20 | 1.323411 |
| O5 | C25 | 1.425322 |
| O6 | C21 | 1.322753 |
| O6 | C26 | 1.426580 |
| N7 | C14 | 1.274797 |
| N8 | C20 | 1.327624 |
| N8 | C19 | 1.314274 |
| N9 | C19 | 1.311496 |
| N9 | C21 | 1.329235 |
| C10 | C14 | 1.483578 |
| C10 | C13 | 1.390437 |
| C10 | C11 | 1.401147 |
| C11 | C17 | 1.488065 |
| C11 | C12 | 1.395793 |
| C12 | C15 | 1.383266 |
| C13 | C16 | 1.384981 |
| C13 | H27 | 1.081043 |
| C14 | C18 | 1.496885 |
| C15 | C16 | 1.383773 |
| C15 | H28 | 1.081954 |
| C16 | H29 | 1.081420 |
| C18 | H31 | 1.089938 |
| C18 | H30 | 1.092205 |
| C18 | H32 | 1.087574 |
| C20 | C22 | 1.389287 |
| C21 | C22 | 1.385974 |
| C22 | H33 | 1.080217 |
| C23 | H36 | 1.089947 |
| C23 | H35 | 1.089377 |
| C23 | H34 | 1.085568 |
| C24 | H37 | 1.091995 |
| C24 | H39 | 1.088370 |
| C24 | H38 | 1.092227 |
| C25 | H41 | 1.089543 |
| C25 | H40 | 1.086568 |
| C25 | H42 | 1.089702 |
| C26 | H43 | 1.089154 |
| C26 | H44 | 1.086539 |
| C26 | H45 | 1.089607 |
Solvation input
| CPCM Dielectric | -0.03860829Eh |
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 | -1274.93338530 | Eh |
| Nuclear Repulsion | 2468.84341306 | Eh |
| Electronic Energy | -3743.77679837 | Eh |
| One Electron Energy | -6649.81595284 | Eh |
| Two Electron Energy | 2906.03915447 | Eh |
| Potential Energy | -2544.66993007 | Eh |
| Kinetic Energy | 1269.73654477 | Eh |
| Virial Ratio | 2.00409285 | |
| Dispersion correction | -0.023561780 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.49649 | 7.72251 | 0.22603 |
| y | 7.85345 | -8.40464 | -0.55118 |
| z | 3.27115 | -2.81330 | 0.45785 |
| μ [Debye] | 1.90976 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9333853 | Eh |
| Final Single Point Energy | -1274.95694708 | |
| CPCM Dielectric | -0.03860829 | Eh |
| Nuclear Repulsion | 2468.84341306 | Eh |
| Dispersion correction | -0.023561780 | Eh |
Report data
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