GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429398 |
| 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 | 1.373438 |
| O1 | C19 | 1.343449 |
| O2 | C23 | 1.429386 |
| O2 | C17 | 1.320299 |
| O3 | C17 | 1.204872 |
| O4 | C24 | 1.413728 |
| O4 | N7 | 1.362420 |
| O5 | C25 | 1.423810 |
| O5 | C20 | 1.321754 |
| O6 | C26 | 1.424344 |
| O6 | C21 | 1.321750 |
| N7 | C14 | 1.272973 |
| N8 | C19 | 1.314434 |
| N8 | C20 | 1.326357 |
| N9 | C21 | 1.328013 |
| N9 | C19 | 1.311297 |
| C10 | C13 | 1.390850 |
| C10 | C14 | 1.482954 |
| C10 | C11 | 1.401569 |
| C11 | C17 | 1.490320 |
| C11 | C12 | 1.388986 |
| C12 | C15 | 1.384098 |
| C13 | H27 | 1.081421 |
| C13 | C16 | 1.386458 |
| C14 | C18 | 1.497579 |
| C15 | H28 | 1.082072 |
| C15 | C16 | 1.382982 |
| C16 | H29 | 1.081795 |
| C18 | H30 | 1.092471 |
| C18 | H31 | 1.087680 |
| C18 | H32 | 1.090879 |
| C20 | C22 | 1.389677 |
| C21 | C22 | 1.386275 |
| C22 | H33 | 1.080455 |
| C23 | H34 | 1.086153 |
| C23 | H36 | 1.089974 |
| C23 | H35 | 1.089954 |
| C24 | H39 | 1.092737 |
| C24 | H37 | 1.088803 |
| C24 | H38 | 1.092790 |
| C25 | H42 | 1.090297 |
| C25 | H40 | 1.090286 |
| C25 | H41 | 1.087176 |
| C26 | H43 | 1.087194 |
| C26 | H45 | 1.090168 |
| C26 | H44 | 1.090553 |
Solvation input
| CPCM Dielectric | -0.03409359Eh |
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 | -1274.93758108 | Eh |
| Nuclear Repulsion | 2388.98334276 | Eh |
| Electronic Energy | -3663.92092384 | Eh |
| One Electron Energy | -6490.04611040 | Eh |
| Two Electron Energy | 2826.12518656 | Eh |
| Potential Energy | -2544.70235328 | Eh |
| Kinetic Energy | 1269.76477220 | Eh |
| Virial Ratio | 2.00407383 | |
| Dispersion correction | -0.021087211 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.50975 | 13.52429 | -0.98546 |
| y | 1.86488 | -2.35183 | -0.48695 |
| z | -1.52317 | 1.73198 | 0.20881 |
| μ [Debye] | 2.84393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93758108 | Eh |
| Final Single Point Energy | -1274.95866829 | |
| CPCM Dielectric | -0.03409359 | Eh |
| Nuclear Repulsion | 2388.98334276 | Eh |
| Dispersion correction | -0.021087211 | Eh |
Report data
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