GENERAL INFO
| Title: | cyclopyrimorate_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375389 |
| 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 | 1.722021 |
| O2 | C23 | 1.332749 |
| O2 | C13 | 1.388238 |
| O3 | C21 | 1.411818 |
| O3 | C22 | 1.410621 |
| O4 | C25 | 1.350686 |
| O4 | C24 | 1.372462 |
| O5 | C24 | 1.208957 |
| N6 | C24 | 1.335483 |
| N6 | C20 | 1.458298 |
| N6 | C19 | 1.456608 |
| N7 | N8 | 1.321042 |
| N7 | C23 | 1.302820 |
| N8 | C27 | 1.301474 |
| C9 | C10 | 1.507829 |
| C9 | C11 | 1.503349 |
| C9 | C12 | 1.484606 |
| C9 | H28 | 1.081823 |
| C10 | H30 | 1.082932 |
| C10 | H29 | 1.083335 |
| C10 | C11 | 1.489177 |
| C11 | H31 | 1.082540 |
| C11 | H32 | 1.082938 |
| C12 | C14 | 1.395888 |
| C12 | C13 | 1.392229 |
| C13 | C15 | 1.393316 |
| C14 | H33 | 1.083013 |
| C14 | C16 | 1.382998 |
| C15 | C17 | 1.389470 |
| C15 | C18 | 1.498021 |
| C16 | H34 | 1.082310 |
| C16 | C17 | 1.387211 |
| C17 | H35 | 1.083091 |
| C18 | H38 | 1.089046 |
| C18 | H37 | 1.091909 |
| C18 | H36 | 1.090188 |
| C19 | C21 | 1.518868 |
| C19 | H40 | 1.092909 |
| C19 | H39 | 1.087225 |
| C20 | C22 | 1.519163 |
| C20 | H41 | 1.092820 |
| C20 | H42 | 1.086034 |
| C21 | H44 | 1.091179 |
| C21 | H43 | 1.099480 |
| C22 | H45 | 1.099229 |
| C22 | H46 | 1.091329 |
| C23 | C25 | 1.410690 |
| C25 | C26 | 1.360896 |
| C26 | H47 | 1.081608 |
| C26 | C27 | 1.399718 |
Solvation input
| CPCM Dielectric | -0.03531011Eh |
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 | -1661.50466332 | Eh |
| Nuclear Repulsion | 2759.47574088 | Eh |
| Electronic Energy | -4420.98040420 | Eh |
| One Electron Energy | -7759.28661253 | Eh |
| Two Electron Energy | 3338.30620833 | Eh |
| Potential Energy | -3317.28546610 | Eh |
| Kinetic Energy | 1655.78080278 | Eh |
| Virial Ratio | 2.00345690 | |
| Dispersion correction | -0.026623000 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.47878 | -35.61055 | 1.86823 |
| y | -2.79686 | 4.57270 | 1.77584 |
| z | -0.54043 | 1.55081 | 1.01039 |
| μ [Debye] | 7.03706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50466332 | Eh |
| Final Single Point Energy | -1661.53128632 | |
| CPCM Dielectric | -0.03531011 | Eh |
| Nuclear Repulsion | 2759.47574088 | Eh |
| Dispersion correction | -0.026623000 | Eh |
Report data
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