GENERAL INFO
| Title: | cyclopyrimorate_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375388 |
| 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 | 1.722827 |
| O2 | C23 | 1.332420 |
| O2 | C13 | 1.387463 |
| O3 | C21 | 1.410795 |
| O3 | C22 | 1.410199 |
| O4 | C25 | 1.354770 |
| O4 | C24 | 1.371069 |
| O5 | C24 | 1.210239 |
| N6 | C19 | 1.455492 |
| N6 | C20 | 1.456510 |
| N6 | C24 | 1.332570 |
| N7 | C23 | 1.304036 |
| N7 | N8 | 1.320473 |
| N8 | C27 | 1.301513 |
| C9 | C12 | 1.485929 |
| C9 | C11 | 1.506952 |
| C9 | C10 | 1.497293 |
| C9 | H28 | 1.084923 |
| C10 | C11 | 1.492874 |
| C10 | H29 | 1.082302 |
| C10 | H30 | 1.082433 |
| C11 | H31 | 1.082694 |
| C11 | H32 | 1.082735 |
| C12 | C14 | 1.392029 |
| C12 | C13 | 1.393266 |
| C13 | C15 | 1.389001 |
| C14 | C16 | 1.386612 |
| C14 | H33 | 1.081910 |
| C15 | C18 | 1.498176 |
| C15 | C17 | 1.392170 |
| C16 | H34 | 1.082366 |
| C16 | C17 | 1.385339 |
| C17 | H35 | 1.083163 |
| C18 | H37 | 1.091386 |
| C18 | H38 | 1.088749 |
| C18 | H36 | 1.090692 |
| C19 | H40 | 1.087158 |
| C19 | C21 | 1.516246 |
| C19 | H39 | 1.094341 |
| C20 | C22 | 1.518120 |
| C20 | H41 | 1.086174 |
| C20 | H42 | 1.094185 |
| C21 | H43 | 1.091008 |
| C21 | H44 | 1.098874 |
| C22 | H46 | 1.098972 |
| C22 | H45 | 1.091108 |
| C23 | C25 | 1.409234 |
| C25 | C26 | 1.360345 |
| C26 | H47 | 1.081578 |
| C26 | C27 | 1.399195 |
Solvation input
| CPCM Dielectric | -0.03600570Eh |
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 | -1661.50576320 | Eh |
| Nuclear Repulsion | 2695.85385693 | Eh |
| Electronic Energy | -4357.35962013 | Eh |
| One Electron Energy | -7632.57534107 | Eh |
| Two Electron Energy | 3275.21572095 | Eh |
| Potential Energy | -3317.29464778 | Eh |
| Kinetic Energy | 1655.78888458 | Eh |
| Virial Ratio | 2.00345266 | |
| Dispersion correction | -0.024903483 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.44727 | -27.58490 | 1.86237 |
| y | -0.27401 | 2.20771 | 1.93370 |
| z | -2.52405 | 3.32174 | 0.79769 |
| μ [Debye] | 7.11882 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.5057632 | Eh |
| Final Single Point Energy | -1661.53066668 | |
| CPCM Dielectric | -0.0360057 | Eh |
| Nuclear Repulsion | 2695.85385693 | Eh |
| Dispersion correction | -0.024903483 | Eh |
Report data
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