GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF88_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429353 |
| 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 | 1.344925 |
| O1 | C12 | 1.375808 |
| O2 | C17 | 1.321440 |
| O2 | C23 | 1.430417 |
| O3 | C17 | 1.206677 |
| O4 | C24 | 1.415170 |
| O4 | N7 | 1.366757 |
| O5 | C20 | 1.324075 |
| O5 | C25 | 1.424892 |
| O6 | C21 | 1.324035 |
| O6 | C26 | 1.425054 |
| N7 | C14 | 1.275143 |
| N8 | C20 | 1.326771 |
| N8 | C19 | 1.315403 |
| N9 | C19 | 1.311700 |
| N9 | C21 | 1.329050 |
| C10 | C14 | 1.482828 |
| C10 | C11 | 1.403688 |
| C10 | C13 | 1.389987 |
| C11 | C17 | 1.488799 |
| C11 | C12 | 1.390635 |
| C12 | C15 | 1.384146 |
| C13 | C16 | 1.386927 |
| C13 | H27 | 1.081048 |
| C14 | C18 | 1.496882 |
| C15 | H28 | 1.082071 |
| C15 | C16 | 1.383002 |
| C16 | H29 | 1.081447 |
| C18 | H32 | 1.087428 |
| C18 | H31 | 1.092212 |
| C18 | H30 | 1.090524 |
| C20 | C22 | 1.388813 |
| C21 | C22 | 1.385578 |
| C22 | H33 | 1.080178 |
| C23 | H34 | 1.085660 |
| C23 | H35 | 1.089545 |
| C23 | H36 | 1.089590 |
| C24 | H38 | 1.092085 |
| C24 | H39 | 1.088329 |
| C24 | H37 | 1.092290 |
| C25 | H40 | 1.089647 |
| C25 | H41 | 1.086649 |
| C25 | H42 | 1.089762 |
| C26 | H45 | 1.086612 |
| C26 | H43 | 1.089725 |
| C26 | H44 | 1.089880 |
Solvation input
| CPCM Dielectric | -0.04311933Eh |
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 | -1274.93336249 | Eh |
| Nuclear Repulsion | 2401.27561144 | Eh |
| Electronic Energy | -3676.20897392 | Eh |
| One Electron Energy | -6514.59596639 | Eh |
| Two Electron Energy | 2838.38699247 | Eh |
| Potential Energy | -2544.66162043 | Eh |
| Kinetic Energy | 1269.72825794 | Eh |
| Virial Ratio | 2.00409938 | |
| Dispersion correction | -0.021160701 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.57189 | 10.12788 | -0.44401 |
| y | 8.70158 | -8.36228 | 0.33930 |
| z | 6.98599 | -5.54001 | 1.44598 |
| μ [Debye] | 3.94030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93336249 | Eh |
| Final Single Point Energy | -1274.95452319 | |
| CPCM Dielectric | -0.04311933 | Eh |
| Nuclear Repulsion | 2401.27561144 | Eh |
| Dispersion correction | -0.021160701 | Eh |
Report data
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