GENERAL INFO
| Title: | cyclopyrimorate_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293451 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H20ClN3O4 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.722916 |
| O2 | C13 | 1.383807 |
| O2 | C23 | 1.333045 |
| O3 | C21 | 1.411026 |
| O3 | C22 | 1.410058 |
| O4 | C24 | 1.370187 |
| O4 | C25 | 1.348267 |
| O5 | C24 | 1.209229 |
| N6 | C20 | 1.457352 |
| N6 | C19 | 1.455330 |
| N6 | C24 | 1.334896 |
| N7 | N8 | 1.320089 |
| N7 | C23 | 1.304409 |
| N8 | C27 | 1.301974 |
| C9 | C10 | 1.500161 |
| C9 | C11 | 1.496589 |
| C9 | C12 | 1.488186 |
| C9 | H28 | 1.086611 |
| C10 | C11 | 1.497365 |
| C10 | H29 | 1.083459 |
| C10 | H30 | 1.082963 |
| C11 | H32 | 1.083203 |
| C11 | H31 | 1.082474 |
| C12 | C13 | 1.391984 |
| C12 | C14 | 1.391166 |
| C13 | C15 | 1.389635 |
| C14 | C16 | 1.386639 |
| C14 | H33 | 1.083038 |
| C15 | C18 | 1.498500 |
| C15 | C17 | 1.392168 |
| C16 | C17 | 1.386747 |
| C16 | H34 | 1.082358 |
| C17 | H35 | 1.083242 |
| C18 | H37 | 1.091675 |
| C18 | H36 | 1.091647 |
| C18 | H38 | 1.089204 |
| C19 | C21 | 1.517370 |
| C19 | H39 | 1.094133 |
| C19 | H40 | 1.087299 |
| C20 | C22 | 1.518237 |
| C20 | H42 | 1.093845 |
| C20 | H41 | 1.085951 |
| C21 | H44 | 1.099440 |
| C21 | H43 | 1.091242 |
| C22 | H46 | 1.099624 |
| C22 | H45 | 1.091276 |
| C23 | C25 | 1.409190 |
| C25 | C26 | 1.364047 |
| C26 | C27 | 1.399252 |
| C26 | H47 | 1.080331 |
Solvation input
| CPCM Dielectric | -0.03360638Eh |
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 | -1661.50341647 | Eh |
| Nuclear Repulsion | 2729.54104018 | Eh |
| Electronic Energy | -4391.04445665 | Eh |
| One Electron Energy | -7699.19259666 | Eh |
| Two Electron Energy | 3308.14814001 | Eh |
| Potential Energy | -3317.28591382 | Eh |
| Kinetic Energy | 1655.78249734 | Eh |
| Virial Ratio | 2.00345512 | |
| Dispersion correction | -0.026225648 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.05676 | -33.16210 | 1.89466 |
| y | -0.67560 | 2.11800 | 1.44240 |
| z | -6.35390 | 5.10959 | -1.24431 |
| μ [Debye] | 6.82914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50341647 | Eh |
| CPCM Dielectric | -0.03360638 | Eh |
| Nuclear Repulsion | 2729.54104018 | Eh |
| Dispersion correction | -0.026225648 | Eh |
Report data
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