GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429421 |
| 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 | 1.344431 |
| O1 | C12 | 1.375199 |
| O2 | C17 | 1.317999 |
| O2 | C23 | 1.427666 |
| O3 | C17 | 1.204181 |
| O4 | N7 | 1.354765 |
| O4 | C24 | 1.415891 |
| O5 | C25 | 1.423927 |
| O5 | C20 | 1.321903 |
| O6 | C21 | 1.321562 |
| O6 | C26 | 1.424604 |
| N7 | C14 | 1.273615 |
| N8 | C20 | 1.325968 |
| N8 | C19 | 1.314133 |
| N9 | C21 | 1.328564 |
| N9 | C19 | 1.310888 |
| C10 | C14 | 1.477849 |
| C10 | C11 | 1.401348 |
| C10 | C13 | 1.392089 |
| C11 | C17 | 1.497771 |
| C11 | C12 | 1.383880 |
| C12 | C15 | 1.385073 |
| C13 | C16 | 1.387191 |
| C13 | H27 | 1.081417 |
| C14 | C18 | 1.494782 |
| C15 | H28 | 1.081983 |
| C15 | C16 | 1.382657 |
| C16 | H29 | 1.081703 |
| C18 | H30 | 1.088930 |
| C18 | H32 | 1.087408 |
| C18 | H31 | 1.092377 |
| C20 | C22 | 1.389676 |
| C21 | C22 | 1.386969 |
| C22 | H33 | 1.080470 |
| C23 | H36 | 1.090382 |
| C23 | H35 | 1.086551 |
| C23 | H34 | 1.090323 |
| C24 | H39 | 1.088830 |
| C24 | H37 | 1.092697 |
| C24 | H38 | 1.092384 |
| C25 | H40 | 1.087241 |
| C25 | H41 | 1.090540 |
| C25 | H42 | 1.090240 |
| C26 | H44 | 1.087216 |
| C26 | H45 | 1.090194 |
| C26 | H43 | 1.090516 |
Solvation input
| CPCM Dielectric | -0.03547556Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93730901 | Eh |
| Nuclear Repulsion | 2416.98584707 | Eh |
| Electronic Energy | -3691.92315608 | Eh |
| One Electron Energy | -6546.46345601 | Eh |
| Two Electron Energy | 2854.54029994 | Eh |
| Potential Energy | -2544.71764360 | Eh |
| Kinetic Energy | 1269.78033459 | Eh |
| Virial Ratio | 2.00406131 | |
| Dispersion correction | -0.021440813 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.23704 | 9.64770 | -0.58933 |
| y | 4.80385 | -5.66972 | -0.86587 |
| z | 3.29460 | -3.02439 | 0.27020 |
| μ [Debye] | 2.74944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93730901 | Eh |
| Final Single Point Energy | -1274.95874982 | |
| CPCM Dielectric | -0.03547556 | Eh |
| Nuclear Repulsion | 2416.98584707 | Eh |
| Dispersion correction | -0.021440813 | Eh |
Report data
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