GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429315 |
| 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 | 1.343150 |
| O1 | C12 | 1.371528 |
| O2 | C17 | 1.319336 |
| O2 | C23 | 1.428869 |
| O3 | C17 | 1.205581 |
| O4 | C24 | 1.413695 |
| O4 | N7 | 1.363275 |
| O5 | C25 | 1.424434 |
| O5 | C20 | 1.320903 |
| O6 | C26 | 1.424997 |
| O6 | C21 | 1.321069 |
| N7 | C14 | 1.272497 |
| N8 | C20 | 1.326615 |
| N8 | C19 | 1.313276 |
| N9 | C21 | 1.328647 |
| N9 | C19 | 1.312201 |
| C10 | C14 | 1.483567 |
| C10 | C11 | 1.400070 |
| C10 | C13 | 1.391970 |
| C11 | C17 | 1.489161 |
| C11 | C12 | 1.394495 |
| C12 | C15 | 1.382505 |
| C13 | C16 | 1.384614 |
| C13 | H27 | 1.081341 |
| C14 | C18 | 1.497642 |
| C15 | C16 | 1.384590 |
| C15 | H28 | 1.082163 |
| C16 | H29 | 1.081770 |
| C18 | H32 | 1.092451 |
| C18 | H31 | 1.090699 |
| C18 | H30 | 1.087813 |
| C20 | C22 | 1.389868 |
| C21 | C22 | 1.386616 |
| C22 | H33 | 1.080448 |
| C23 | H35 | 1.090515 |
| C23 | H34 | 1.089977 |
| C23 | H36 | 1.086032 |
| C24 | H38 | 1.092900 |
| C24 | H39 | 1.088909 |
| C24 | H37 | 1.092815 |
| C25 | H42 | 1.086934 |
| C25 | H40 | 1.090161 |
| C25 | H41 | 1.090026 |
| C26 | H43 | 1.086871 |
| C26 | H44 | 1.089394 |
| C26 | H45 | 1.089614 |
Solvation input
| CPCM Dielectric | -0.03381239Eh |
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 | -1274.93725247 | Eh |
| Nuclear Repulsion | 2467.82428198 | Eh |
| Electronic Energy | -3742.76153445 | Eh |
| One Electron Energy | -6647.46325459 | Eh |
| Two Electron Energy | 2904.70172014 | Eh |
| Potential Energy | -2544.71176378 | Eh |
| Kinetic Energy | 1269.77451131 | Eh |
| Virial Ratio | 2.00406587 | |
| Dispersion correction | -0.023431296 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.97445 | 8.49495 | -0.47950 |
| y | 11.25370 | -10.46484 | 0.78887 |
| z | 5.84934 | -4.72352 | 1.12582 |
| μ [Debye] | 3.70065 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93725247 | Eh |
| Final Single Point Energy | -1274.96068376 | |
| CPCM Dielectric | -0.03381239 | Eh |
| Nuclear Repulsion | 2467.82428198 | Eh |
| Dispersion correction | -0.023431296 | Eh |
Report data
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