GENERAL INFO
| Title: | cyclopyrimorate_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375376 |
| 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 | 1.722890 |
| O2 | C23 | 1.334412 |
| O2 | C13 | 1.384913 |
| O3 | C22 | 1.409815 |
| O3 | C21 | 1.410356 |
| O4 | C24 | 1.367894 |
| O4 | C25 | 1.345254 |
| O5 | C24 | 1.208757 |
| N6 | C19 | 1.454919 |
| N6 | C20 | 1.456928 |
| N6 | C24 | 1.334412 |
| N7 | N8 | 1.320417 |
| N7 | C23 | 1.303515 |
| N8 | C27 | 1.302289 |
| C9 | C11 | 1.499959 |
| C9 | C10 | 1.497370 |
| C9 | C12 | 1.487972 |
| C9 | H28 | 1.086843 |
| C10 | H30 | 1.082497 |
| C10 | H29 | 1.083176 |
| C10 | C11 | 1.496584 |
| C11 | H31 | 1.082603 |
| C11 | H32 | 1.083257 |
| C12 | C13 | 1.392022 |
| C12 | C14 | 1.391048 |
| C13 | C15 | 1.389336 |
| C14 | H33 | 1.083084 |
| C14 | C16 | 1.386744 |
| C15 | C17 | 1.392255 |
| C15 | C18 | 1.498670 |
| C16 | H34 | 1.082330 |
| C16 | C17 | 1.386827 |
| C17 | H35 | 1.083501 |
| C18 | H38 | 1.091736 |
| C18 | H37 | 1.092429 |
| C18 | H36 | 1.089051 |
| C19 | H39 | 1.094355 |
| C19 | C21 | 1.516835 |
| C19 | H40 | 1.087193 |
| C20 | H42 | 1.094320 |
| C20 | C22 | 1.517820 |
| C20 | H41 | 1.085912 |
| C21 | H43 | 1.090997 |
| C21 | H44 | 1.099003 |
| C22 | H46 | 1.098941 |
| C22 | H45 | 1.091100 |
| C23 | C25 | 1.410346 |
| C25 | C26 | 1.365775 |
| C26 | H47 | 1.079721 |
| C26 | C27 | 1.398929 |
Solvation input
| CPCM Dielectric | -0.03469810Eh |
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 | -1661.50352202 | Eh |
| Nuclear Repulsion | 2690.10063977 | Eh |
| Electronic Energy | -4351.60416179 | Eh |
| One Electron Energy | -7620.18205496 | Eh |
| Two Electron Energy | 3268.57789317 | Eh |
| Potential Energy | -3317.28965133 | Eh |
| Kinetic Energy | 1655.78612932 | Eh |
| Virial Ratio | 2.00345298 | |
| Dispersion correction | -0.024820448 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.96983 | -31.42548 | 2.54435 |
| y | -1.51473 | 2.58270 | 1.06797 |
| z | 8.61804 | -8.78837 | -0.17033 |
| μ [Debye] | 7.02719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50352202 | Eh |
| Final Single Point Energy | -1661.52834246 | |
| CPCM Dielectric | -0.0346981 | Eh |
| Nuclear Repulsion | 2690.10063977 | Eh |
| Dispersion correction | -0.024820448 | Eh |
Report data
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