GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429296 |
| 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 | 1.343157 |
| O1 | C12 | 1.375142 |
| O2 | C23 | 1.427646 |
| O2 | C17 | 1.319163 |
| O3 | C17 | 1.204335 |
| O4 | N7 | 1.356765 |
| O4 | C24 | 1.415026 |
| O5 | C25 | 1.424224 |
| O5 | C20 | 1.321816 |
| O6 | C21 | 1.321834 |
| O6 | C26 | 1.424508 |
| N7 | C14 | 1.273823 |
| N8 | C19 | 1.314230 |
| N8 | C20 | 1.326323 |
| N9 | C21 | 1.328193 |
| N9 | C19 | 1.310870 |
| C10 | C14 | 1.477268 |
| C10 | C11 | 1.401510 |
| C10 | C13 | 1.392285 |
| C11 | C17 | 1.495775 |
| C11 | C12 | 1.385694 |
| C12 | C15 | 1.383773 |
| C13 | H27 | 1.081807 |
| C13 | C16 | 1.386327 |
| C14 | C18 | 1.496090 |
| C15 | H28 | 1.082085 |
| C15 | C16 | 1.382873 |
| C16 | H29 | 1.081715 |
| C18 | H30 | 1.087867 |
| C18 | H32 | 1.092708 |
| C18 | H31 | 1.088826 |
| C20 | C22 | 1.389854 |
| C21 | C22 | 1.386668 |
| C22 | H33 | 1.080466 |
| C23 | H35 | 1.090635 |
| C23 | H34 | 1.090232 |
| C23 | H36 | 1.086518 |
| C24 | H38 | 1.092397 |
| C24 | H37 | 1.088626 |
| C24 | H39 | 1.092825 |
| C25 | H41 | 1.087221 |
| C25 | H42 | 1.090489 |
| C25 | H40 | 1.090428 |
| C26 | H43 | 1.090587 |
| C26 | H44 | 1.087265 |
| C26 | H45 | 1.090425 |
Solvation input
| CPCM Dielectric | -0.03635743Eh |
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 | -1274.93810064 | Eh |
| Nuclear Repulsion | 2418.64607463 | Eh |
| Electronic Energy | -3693.58417527 | Eh |
| One Electron Energy | -6550.08693947 | Eh |
| Two Electron Energy | 2856.50276420 | Eh |
| Potential Energy | -2544.71441346 | Eh |
| Kinetic Energy | 1269.77631282 | Eh |
| Virial Ratio | 2.00406512 | |
| Dispersion correction | -0.021277566 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.59199 | 10.39197 | -1.20003 |
| y | 5.33633 | -6.17928 | -0.84295 |
| z | 4.05818 | -3.53369 | 0.52449 |
| μ [Debye] | 3.95877 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93810064 | Eh |
| Final Single Point Energy | -1274.95937821 | |
| CPCM Dielectric | -0.03635743 | Eh |
| Nuclear Repulsion | 2418.64607463 | Eh |
| Dispersion correction | -0.021277566 | Eh |
Report data
This HTML file
