GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429413 |
| 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 | 1.342945 |
| O1 | C12 | 1.374871 |
| O2 | C23 | 1.427556 |
| O2 | C17 | 1.319670 |
| O3 | C17 | 1.204051 |
| O4 | N7 | 1.356565 |
| O4 | C24 | 1.414858 |
| O5 | C25 | 1.424116 |
| O5 | C20 | 1.321832 |
| O6 | C21 | 1.321836 |
| O6 | C26 | 1.424074 |
| N7 | C14 | 1.273790 |
| N8 | C19 | 1.314282 |
| N8 | C20 | 1.326126 |
| N9 | C21 | 1.328118 |
| N9 | C19 | 1.310900 |
| C10 | C14 | 1.477377 |
| C10 | C11 | 1.401615 |
| C10 | C13 | 1.392245 |
| C11 | C17 | 1.495869 |
| C11 | C12 | 1.385377 |
| C12 | C15 | 1.384115 |
| C13 | H27 | 1.081674 |
| C13 | C16 | 1.386467 |
| C14 | C18 | 1.495844 |
| C15 | H28 | 1.082061 |
| C15 | C16 | 1.382723 |
| C16 | H29 | 1.081747 |
| C18 | H32 | 1.088295 |
| C18 | H31 | 1.092607 |
| C18 | H30 | 1.087880 |
| C20 | C22 | 1.389753 |
| C21 | C22 | 1.386602 |
| C22 | H33 | 1.080408 |
| C23 | H35 | 1.090653 |
| C23 | H34 | 1.090060 |
| C23 | H36 | 1.086510 |
| C24 | H39 | 1.092572 |
| C24 | H38 | 1.088803 |
| C24 | H37 | 1.092926 |
| C25 | H40 | 1.087220 |
| C25 | H41 | 1.090388 |
| C25 | H42 | 1.090340 |
| C26 | H45 | 1.090496 |
| C26 | H43 | 1.087208 |
| C26 | H44 | 1.090341 |
Solvation input
| CPCM Dielectric | -0.03633070Eh |
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 | -1274.93792431 | Eh |
| Nuclear Repulsion | 2416.18139461 | Eh |
| Electronic Energy | -3691.11931892 | Eh |
| One Electron Energy | -6545.13675963 | Eh |
| Two Electron Energy | 2854.01744070 | Eh |
| Potential Energy | -2544.71776698 | Eh |
| Kinetic Energy | 1269.77984267 | Eh |
| Virial Ratio | 2.00406219 | |
| Dispersion correction | -0.021204958 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.52350 | 10.36060 | -1.16290 |
| y | 5.16080 | -6.04599 | -0.88519 |
| z | 4.05031 | -3.50331 | 0.54700 |
| μ [Debye] | 3.96642 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93792431 | Eh |
| Final Single Point Energy | -1274.95912927 | |
| CPCM Dielectric | -0.0363307 | Eh |
| Nuclear Repulsion | 2416.18139461 | Eh |
| Dispersion correction | -0.021204958 | Eh |
Report data
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