GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429377 |
| 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 | 1.346114 |
| O1 | C12 | 1.377297 |
| O2 | C23 | 1.431828 |
| O2 | C17 | 1.319360 |
| O3 | C17 | 1.206550 |
| O4 | N7 | 1.362897 |
| O4 | C24 | 1.416150 |
| O5 | C20 | 1.322681 |
| O5 | C25 | 1.426522 |
| O6 | C21 | 1.323086 |
| O6 | C26 | 1.425442 |
| N7 | C14 | 1.274175 |
| N8 | C19 | 1.311379 |
| N8 | C20 | 1.329525 |
| N9 | C19 | 1.314432 |
| N9 | C21 | 1.327388 |
| C10 | C14 | 1.481524 |
| C10 | C13 | 1.391062 |
| C10 | C11 | 1.399197 |
| C11 | C12 | 1.394055 |
| C11 | C17 | 1.493427 |
| C12 | C15 | 1.382704 |
| C13 | C16 | 1.384398 |
| C13 | H27 | 1.081659 |
| C14 | C18 | 1.491906 |
| C15 | C16 | 1.384926 |
| C15 | H28 | 1.081924 |
| C16 | H29 | 1.081299 |
| C18 | H31 | 1.089608 |
| C18 | H32 | 1.091887 |
| C18 | H30 | 1.086274 |
| C20 | C22 | 1.385698 |
| C21 | C22 | 1.389255 |
| C22 | H33 | 1.080580 |
| C23 | H36 | 1.085860 |
| C23 | H35 | 1.090388 |
| C23 | H34 | 1.090162 |
| C24 | H38 | 1.088219 |
| C24 | H37 | 1.092822 |
| C24 | H39 | 1.091772 |
| C25 | H42 | 1.086606 |
| C25 | H40 | 1.089187 |
| C25 | H41 | 1.089796 |
| C26 | H44 | 1.086621 |
| C26 | H45 | 1.089798 |
| C26 | H43 | 1.089805 |
Solvation input
| CPCM Dielectric | -0.04034812Eh |
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 | -1274.93136425 | Eh |
| Nuclear Repulsion | 2490.14935609 | Eh |
| Electronic Energy | -3765.08072034 | Eh |
| One Electron Energy | -6692.98596521 | Eh |
| Two Electron Energy | 2927.90524487 | Eh |
| Potential Energy | -2544.68223321 | Eh |
| Kinetic Energy | 1269.75086896 | Eh |
| Virial Ratio | 2.00407993 | |
| Dispersion correction | -0.023821992 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.94210 | 7.76034 | -0.18176 |
| y | 7.71807 | -8.16169 | -0.44362 |
| z | -1.12707 | 1.14874 | 0.02168 |
| μ [Debye] | 1.21980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93136425 | Eh |
| Final Single Point Energy | -1274.95518625 | |
| CPCM Dielectric | -0.04034812 | Eh |
| Nuclear Repulsion | 2490.14935609 | Eh |
| Dispersion correction | -0.023821992 | Eh |
Report data
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