GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF78_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429244 |
| 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 | 1.345399 |
| O1 | C12 | 1.375127 |
| O2 | C17 | 1.320614 |
| O2 | C23 | 1.431054 |
| O3 | C17 | 1.206974 |
| O4 | C24 | 1.415722 |
| O4 | N7 | 1.365778 |
| O5 | C20 | 1.323902 |
| O5 | C25 | 1.425537 |
| O6 | C21 | 1.323983 |
| O6 | C26 | 1.426452 |
| N7 | C14 | 1.275196 |
| N8 | C20 | 1.326979 |
| N8 | C19 | 1.315390 |
| N9 | C19 | 1.311516 |
| N9 | C21 | 1.329340 |
| C10 | C14 | 1.482847 |
| C10 | C11 | 1.403726 |
| C10 | C13 | 1.389784 |
| C11 | C17 | 1.489157 |
| C11 | C12 | 1.390580 |
| C12 | C15 | 1.384357 |
| C13 | C16 | 1.387128 |
| C13 | H27 | 1.081021 |
| C14 | C18 | 1.496952 |
| C15 | H28 | 1.082016 |
| C15 | C16 | 1.382951 |
| C16 | H29 | 1.081465 |
| C18 | H32 | 1.087717 |
| C18 | H31 | 1.092527 |
| C18 | H30 | 1.090848 |
| C20 | C22 | 1.388842 |
| C21 | C22 | 1.385834 |
| C22 | H33 | 1.080179 |
| C23 | H34 | 1.085852 |
| C23 | H35 | 1.089741 |
| C23 | H36 | 1.089878 |
| C24 | H39 | 1.092389 |
| C24 | H37 | 1.088530 |
| C24 | H38 | 1.092519 |
| C25 | H41 | 1.089628 |
| C25 | H42 | 1.086629 |
| C25 | H40 | 1.089725 |
| C26 | H43 | 1.086864 |
| C26 | H44 | 1.089836 |
| C26 | H45 | 1.089749 |
Solvation input
| CPCM Dielectric | -0.04326689Eh |
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 | -1274.93327783 | Eh |
| Nuclear Repulsion | 2398.51751874 | Eh |
| Electronic Energy | -3673.45079658 | Eh |
| One Electron Energy | -6509.08777038 | Eh |
| Two Electron Energy | 2835.63697380 | Eh |
| Potential Energy | -2544.65302701 | Eh |
| Kinetic Energy | 1269.71974918 | Eh |
| Virial Ratio | 2.00410605 | |
| Dispersion correction | -0.021103248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.67472 | 10.24378 | -0.43093 |
| y | 8.56972 | -8.23552 | 0.33420 |
| z | 6.92133 | -5.47305 | 1.44828 |
| μ [Debye] | 3.93355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93327783 | Eh |
| Final Single Point Energy | -1274.95438108 | |
| CPCM Dielectric | -0.04326689 | Eh |
| Nuclear Repulsion | 2398.51751874 | Eh |
| Dispersion correction | -0.021103248 | Eh |
Report data
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