GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429309 |
| 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 | 1.344103 |
| O1 | C12 | 1.375436 |
| O2 | C17 | 1.318135 |
| O2 | C23 | 1.427572 |
| O3 | C17 | 1.203951 |
| O4 | N7 | 1.354277 |
| O4 | C24 | 1.415843 |
| O5 | C25 | 1.424095 |
| O5 | C20 | 1.322016 |
| O6 | C21 | 1.321669 |
| O6 | C26 | 1.424731 |
| N7 | C14 | 1.273719 |
| N8 | C20 | 1.325798 |
| N8 | C19 | 1.314124 |
| N9 | C21 | 1.328587 |
| N9 | C19 | 1.310922 |
| C10 | C14 | 1.478008 |
| C10 | C11 | 1.401699 |
| C10 | C13 | 1.392343 |
| C11 | C17 | 1.497874 |
| C11 | C12 | 1.383790 |
| C12 | C15 | 1.384822 |
| C13 | C16 | 1.387080 |
| C13 | H27 | 1.081257 |
| C14 | C18 | 1.494863 |
| C15 | H28 | 1.082055 |
| C15 | C16 | 1.382586 |
| C16 | H29 | 1.081683 |
| C18 | H31 | 1.089275 |
| C18 | H30 | 1.086871 |
| C18 | H32 | 1.092249 |
| C20 | C22 | 1.389636 |
| C21 | C22 | 1.387092 |
| C22 | H33 | 1.080371 |
| C23 | H34 | 1.089780 |
| C23 | H36 | 1.086186 |
| C23 | H35 | 1.089962 |
| C24 | H37 | 1.088825 |
| C24 | H38 | 1.092528 |
| C24 | H39 | 1.092411 |
| C25 | H40 | 1.087244 |
| C25 | H41 | 1.090446 |
| C25 | H42 | 1.090108 |
| C26 | H44 | 1.087201 |
| C26 | H45 | 1.090175 |
| C26 | H43 | 1.090361 |
Solvation input
| CPCM Dielectric | -0.03549085Eh |
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 | -1274.93737246 | Eh |
| Nuclear Repulsion | 2419.60660914 | Eh |
| Electronic Energy | -3694.54398160 | Eh |
| One Electron Energy | -6551.74391979 | Eh |
| Two Electron Energy | 2857.19993819 | Eh |
| Potential Energy | -2544.72093447 | Eh |
| Kinetic Energy | 1269.78356201 | Eh |
| Virial Ratio | 2.00405881 | |
| Dispersion correction | -0.021455989 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.16007 | 9.52229 | -0.63778 |
| y | 4.94014 | -5.79234 | -0.85221 |
| z | 3.35159 | -3.07365 | 0.27794 |
| μ [Debye] | 2.79629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93737246 | Eh |
| Final Single Point Energy | -1274.95882845 | |
| CPCM Dielectric | -0.03549085 | Eh |
| Nuclear Repulsion | 2419.60660914 | Eh |
| Dispersion correction | -0.021455989 | Eh |
Report data
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