GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429384 |
| 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 | 1.346848 |
| O1 | C12 | 1.379675 |
| O2 | C17 | 1.317722 |
| O2 | C23 | 1.430408 |
| O3 | C17 | 1.206528 |
| O4 | N7 | 1.356467 |
| O4 | C24 | 1.417593 |
| O5 | C25 | 1.425191 |
| O5 | C20 | 1.323957 |
| O6 | C21 | 1.323812 |
| O6 | C26 | 1.426044 |
| N7 | C14 | 1.275141 |
| N8 | C20 | 1.326719 |
| N8 | C19 | 1.315048 |
| N9 | C21 | 1.329410 |
| N9 | C19 | 1.311339 |
| C10 | C14 | 1.477300 |
| C10 | C11 | 1.401229 |
| C10 | C13 | 1.392565 |
| C11 | C17 | 1.496716 |
| C11 | C12 | 1.383697 |
| C12 | C15 | 1.383909 |
| C13 | C16 | 1.387084 |
| C13 | H27 | 1.081139 |
| C14 | C18 | 1.493594 |
| C15 | H28 | 1.082032 |
| C15 | C16 | 1.383213 |
| C16 | H29 | 1.081362 |
| C18 | H31 | 1.088766 |
| C18 | H30 | 1.086400 |
| C18 | H32 | 1.091786 |
| C20 | C22 | 1.388913 |
| C21 | C22 | 1.385936 |
| C22 | H33 | 1.080221 |
| C23 | H34 | 1.089316 |
| C23 | H36 | 1.085413 |
| C23 | H35 | 1.090255 |
| C24 | H38 | 1.092086 |
| C24 | H37 | 1.088475 |
| C24 | H39 | 1.091873 |
| C25 | H40 | 1.086626 |
| C25 | H41 | 1.089633 |
| C25 | H42 | 1.089303 |
| C26 | H45 | 1.089494 |
| C26 | H43 | 1.089550 |
| C26 | H44 | 1.086518 |
Solvation input
| CPCM Dielectric | -0.04317803Eh |
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 | -1274.93336646 | Eh |
| Nuclear Repulsion | 2423.06482199 | Eh |
| Electronic Energy | -3697.99818845 | Eh |
| One Electron Energy | -6559.03769455 | Eh |
| Two Electron Energy | 2861.03950610 | Eh |
| Potential Energy | -2544.68568833 | Eh |
| Kinetic Energy | 1269.75232187 | Eh |
| Virial Ratio | 2.00408036 | |
| Dispersion correction | -0.021536828 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.00480 | 9.29025 | -0.71454 |
| y | 5.17859 | -6.09956 | -0.92097 |
| z | 3.66974 | -3.32965 | 0.34009 |
| μ [Debye] | 3.08639 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93336646 | Eh |
| Final Single Point Energy | -1274.95490329 | |
| CPCM Dielectric | -0.04317803 | Eh |
| Nuclear Repulsion | 2423.06482199 | Eh |
| Dispersion correction | -0.021536828 | Eh |
Report data
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