GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429304 |
| 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 | 1.344271 |
| O1 | C12 | 1.375244 |
| O2 | C17 | 1.318481 |
| O2 | C23 | 1.427679 |
| O3 | C17 | 1.204139 |
| O4 | N7 | 1.355382 |
| O4 | C24 | 1.415795 |
| O5 | C25 | 1.424116 |
| O5 | C20 | 1.322133 |
| O6 | C21 | 1.321959 |
| O6 | C26 | 1.424168 |
| N7 | C14 | 1.273623 |
| N8 | C20 | 1.326050 |
| N8 | C19 | 1.314303 |
| N9 | C21 | 1.328259 |
| N9 | C19 | 1.310958 |
| C10 | C14 | 1.477855 |
| C10 | C11 | 1.401596 |
| C10 | C13 | 1.391817 |
| C11 | C17 | 1.497336 |
| C11 | C12 | 1.384040 |
| C12 | C15 | 1.385278 |
| C13 | C16 | 1.387237 |
| C13 | H27 | 1.081562 |
| C14 | C18 | 1.494826 |
| C15 | H28 | 1.082086 |
| C15 | C16 | 1.382548 |
| C16 | H29 | 1.081720 |
| C18 | H31 | 1.088773 |
| C18 | H30 | 1.087681 |
| C18 | H32 | 1.092550 |
| C20 | C22 | 1.389878 |
| C21 | C22 | 1.386866 |
| C22 | H33 | 1.080431 |
| C23 | H36 | 1.086771 |
| C23 | H35 | 1.090532 |
| C23 | H34 | 1.090525 |
| C24 | H39 | 1.088848 |
| C24 | H37 | 1.092694 |
| C24 | H38 | 1.092407 |
| C25 | H42 | 1.087250 |
| C25 | H40 | 1.090495 |
| C25 | H41 | 1.090318 |
| C26 | H43 | 1.090233 |
| C26 | H44 | 1.090644 |
| C26 | H45 | 1.087194 |
Solvation input
| CPCM Dielectric | -0.03553340Eh |
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 | -1274.93752444 | Eh |
| Nuclear Repulsion | 2415.56533414 | Eh |
| Electronic Energy | -3690.50285858 | Eh |
| One Electron Energy | -6543.58885797 | Eh |
| Two Electron Energy | 2853.08599938 | Eh |
| Potential Energy | -2544.71264436 | Eh |
| Kinetic Energy | 1269.77511991 | Eh |
| Virial Ratio | 2.00406561 | |
| Dispersion correction | -0.021405921 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.11842 | 9.57736 | -0.54105 |
| y | 4.85121 | -5.72001 | -0.86880 |
| z | 3.24467 | -2.98560 | 0.25907 |
| μ [Debye] | 2.68357 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93752444 | Eh |
| Final Single Point Energy | -1274.95893037 | |
| CPCM Dielectric | -0.0355334 | Eh |
| Nuclear Repulsion | 2415.56533414 | Eh |
| Dispersion correction | -0.021405921 | Eh |
Report data
This HTML file
