GENERAL INFO
| Title: | cyclopyrimorate_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375381 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H20ClN3O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.721822 |
| O2 | C23 | 1.333334 |
| O2 | C13 | 1.388771 |
| O3 | C21 | 1.411617 |
| O3 | C22 | 1.410757 |
| O4 | C24 | 1.371058 |
| O4 | C25 | 1.351524 |
| O5 | C24 | 1.209370 |
| N6 | C20 | 1.457838 |
| N6 | C19 | 1.456562 |
| N6 | C24 | 1.335209 |
| N7 | N8 | 1.320127 |
| N7 | C23 | 1.303285 |
| N8 | C27 | 1.301755 |
| C9 | C11 | 1.506222 |
| C9 | C12 | 1.485564 |
| C9 | H28 | 1.083826 |
| C9 | C10 | 1.496854 |
| C10 | H29 | 1.082273 |
| C10 | H30 | 1.082502 |
| C10 | C11 | 1.492890 |
| C11 | H31 | 1.082632 |
| C11 | H32 | 1.082490 |
| C12 | C14 | 1.392157 |
| C12 | C13 | 1.393180 |
| C13 | C15 | 1.388525 |
| C14 | C16 | 1.386681 |
| C14 | H33 | 1.081986 |
| C15 | C18 | 1.498444 |
| C15 | C17 | 1.392025 |
| C16 | H34 | 1.082397 |
| C16 | C17 | 1.385660 |
| C17 | H35 | 1.083106 |
| C18 | H36 | 1.091638 |
| C18 | H38 | 1.089075 |
| C18 | H37 | 1.091885 |
| C19 | C21 | 1.518809 |
| C19 | H40 | 1.087167 |
| C19 | H39 | 1.092834 |
| C20 | C22 | 1.518504 |
| C20 | H42 | 1.092866 |
| C20 | H41 | 1.085916 |
| C21 | H44 | 1.099339 |
| C21 | H43 | 1.091087 |
| C22 | H45 | 1.091161 |
| C22 | H46 | 1.099749 |
| C23 | C25 | 1.410267 |
| C25 | C26 | 1.361310 |
| C26 | H47 | 1.081533 |
| C26 | C27 | 1.399272 |
Solvation input
| CPCM Dielectric | -0.03409067Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1661.50423077 | Eh |
| Nuclear Repulsion | 2770.55614276 | Eh |
| Electronic Energy | -4432.06037353 | Eh |
| One Electron Energy | -7781.79401723 | Eh |
| Two Electron Energy | 3349.73364370 | Eh |
| Potential Energy | -3317.29725199 | Eh |
| Kinetic Energy | 1655.79302122 | Eh |
| Virial Ratio | 2.00344923 | |
| Dispersion correction | -0.027122371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.01844 | -30.87905 | 1.13939 |
| y | -1.66656 | 3.62270 | 1.95615 |
| z | -7.15698 | 5.80479 | -1.35219 |
| μ [Debye] | 6.70241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50423077 | Eh |
| Final Single Point Energy | -1661.53135314 | |
| CPCM Dielectric | -0.03409067 | Eh |
| Nuclear Repulsion | 2770.55614276 | Eh |
| Dispersion correction | -0.027122371 | Eh |
Report data
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