GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF62_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429249 |
| 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 | 1.376927 |
| O1 | C19 | 1.345215 |
| O2 | C23 | 1.431982 |
| O2 | C17 | 1.317210 |
| O3 | C17 | 1.208117 |
| O4 | C24 | 1.415925 |
| O4 | N7 | 1.365325 |
| O5 | C25 | 1.425575 |
| O5 | C20 | 1.323911 |
| O6 | C26 | 1.425700 |
| O6 | C21 | 1.324275 |
| N7 | C14 | 1.275488 |
| N8 | C19 | 1.315209 |
| N8 | C20 | 1.326809 |
| N9 | C21 | 1.329163 |
| N9 | C19 | 1.311999 |
| C10 | C14 | 1.482289 |
| C10 | C13 | 1.389897 |
| C10 | C11 | 1.402033 |
| C11 | C17 | 1.489619 |
| C11 | C12 | 1.389384 |
| C12 | C15 | 1.383954 |
| C13 | C16 | 1.387196 |
| C13 | H27 | 1.081049 |
| C14 | C18 | 1.496718 |
| C15 | H28 | 1.082020 |
| C15 | C16 | 1.382795 |
| C16 | H29 | 1.081485 |
| C18 | H31 | 1.092600 |
| C18 | H32 | 1.087635 |
| C18 | H30 | 1.090396 |
| C20 | C22 | 1.388770 |
| C21 | C22 | 1.385842 |
| C22 | H33 | 1.080231 |
| C23 | H35 | 1.089977 |
| C23 | H36 | 1.090110 |
| C23 | H34 | 1.085961 |
| C24 | H39 | 1.092797 |
| C24 | H37 | 1.088697 |
| C24 | H38 | 1.093023 |
| C25 | H42 | 1.089494 |
| C25 | H40 | 1.089736 |
| C25 | H41 | 1.086657 |
| C26 | H45 | 1.086917 |
| C26 | H44 | 1.089880 |
| C26 | H43 | 1.089749 |
Solvation input
| CPCM Dielectric | -0.04100593Eh |
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 | -1274.93405682 | Eh |
| Nuclear Repulsion | 2401.06678124 | Eh |
| Electronic Energy | -3676.00083806 | Eh |
| One Electron Energy | -6513.96798978 | Eh |
| Two Electron Energy | 2837.96715172 | Eh |
| Potential Energy | -2544.65300690 | Eh |
| Kinetic Energy | 1269.71895008 | Eh |
| Virial Ratio | 2.00410729 | |
| Dispersion correction | -0.021292747 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.16420 | 10.91981 | 0.75560 |
| y | -0.95405 | -0.38659 | -1.34065 |
| z | -5.03173 | 4.16031 | -0.87142 |
| μ [Debye] | 4.49520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93405682 | Eh |
| Final Single Point Energy | -1274.95534957 | |
| CPCM Dielectric | -0.04100593 | Eh |
| Nuclear Repulsion | 2401.06678124 | Eh |
| Dispersion correction | -0.021292747 | Eh |
Report data
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