GENERAL INFO
| Title: | cyclopyrimorate_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375372 |
| 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 | 1.722082 |
| O2 | C23 | 1.331859 |
| O2 | C13 | 1.387362 |
| O3 | C21 | 1.411083 |
| O3 | C22 | 1.409911 |
| O4 | C25 | 1.351759 |
| O4 | C24 | 1.370114 |
| O5 | C24 | 1.209308 |
| N6 | C19 | 1.454888 |
| N6 | C20 | 1.456307 |
| N6 | C24 | 1.332851 |
| N7 | N8 | 1.320931 |
| N7 | C23 | 1.303707 |
| N8 | C27 | 1.301223 |
| C9 | C12 | 1.487212 |
| C9 | H28 | 1.085754 |
| C9 | C10 | 1.499839 |
| C9 | C11 | 1.496847 |
| C10 | C11 | 1.495718 |
| C10 | H29 | 1.082941 |
| C10 | H30 | 1.081847 |
| C11 | H32 | 1.082932 |
| C11 | H31 | 1.082505 |
| C12 | C13 | 1.391299 |
| C12 | C14 | 1.391830 |
| C13 | C15 | 1.390341 |
| C14 | H33 | 1.082539 |
| C14 | C16 | 1.386088 |
| C15 | C18 | 1.498123 |
| C15 | C17 | 1.391946 |
| C16 | H34 | 1.082336 |
| C16 | C17 | 1.385737 |
| C17 | H35 | 1.083060 |
| C18 | H38 | 1.091834 |
| C18 | H36 | 1.091833 |
| C18 | H37 | 1.089039 |
| C19 | C21 | 1.517243 |
| C19 | H39 | 1.093496 |
| C19 | H40 | 1.087062 |
| C20 | C22 | 1.517941 |
| C20 | H42 | 1.093492 |
| C20 | H41 | 1.085797 |
| C21 | H43 | 1.090795 |
| C21 | H44 | 1.099048 |
| C22 | H46 | 1.099464 |
| C22 | H45 | 1.091078 |
| C23 | C25 | 1.410388 |
| C25 | C26 | 1.360887 |
| C26 | C27 | 1.399372 |
| C26 | H47 | 1.081427 |
Solvation input
| CPCM Dielectric | -0.03565801Eh |
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 | -1661.50410609 | Eh |
| Nuclear Repulsion | 2747.79728598 | Eh |
| Electronic Energy | -4409.30139207 | Eh |
| One Electron Energy | -7736.33417231 | Eh |
| Two Electron Energy | 3327.03278024 | Eh |
| Potential Energy | -3317.31337370 | Eh |
| Kinetic Energy | 1655.80926761 | Eh |
| Virial Ratio | 2.00343931 | |
| Dispersion correction | -0.026221610 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.83403 | -34.44387 | 1.39016 |
| y | -0.89421 | 2.75629 | 1.86208 |
| z | -5.20736 | 3.70356 | -1.50380 |
| μ [Debye] | 7.03545 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50410609 | Eh |
| Final Single Point Energy | -1661.5303277 | |
| CPCM Dielectric | -0.03565801 | Eh |
| Nuclear Repulsion | 2747.79728598 | Eh |
| Dispersion correction | -0.026221610 | Eh |
Report data
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