GENERAL INFO
| Title: | cyclopyrimorate_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/375375 |
| 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 | 1.722426 |
| O2 | C23 | 1.331464 |
| O2 | C13 | 1.388142 |
| O3 | C22 | 1.410233 |
| O3 | C21 | 1.411266 |
| O4 | C25 | 1.351994 |
| O4 | C24 | 1.370660 |
| O5 | C24 | 1.209673 |
| N6 | C19 | 1.454961 |
| N6 | C20 | 1.456702 |
| N6 | C24 | 1.333150 |
| N7 | N8 | 1.320640 |
| N7 | C23 | 1.304072 |
| N8 | C27 | 1.301427 |
| C9 | C10 | 1.504794 |
| C9 | C11 | 1.506753 |
| C9 | H28 | 1.081795 |
| C9 | C12 | 1.484280 |
| C10 | C11 | 1.488776 |
| C10 | H29 | 1.083156 |
| C10 | H30 | 1.082529 |
| C11 | H32 | 1.083495 |
| C11 | H31 | 1.082690 |
| C12 | C13 | 1.392204 |
| C12 | C14 | 1.396095 |
| C13 | C15 | 1.393553 |
| C14 | C16 | 1.382880 |
| C14 | H33 | 1.083243 |
| C15 | C17 | 1.389381 |
| C15 | C18 | 1.498107 |
| C16 | H34 | 1.082313 |
| C16 | C17 | 1.387261 |
| C17 | H35 | 1.083118 |
| C18 | H36 | 1.089184 |
| C18 | H37 | 1.092192 |
| C18 | H38 | 1.090251 |
| C19 | H40 | 1.094273 |
| C19 | C21 | 1.517275 |
| C19 | H39 | 1.087373 |
| C20 | C22 | 1.518460 |
| C20 | H41 | 1.094140 |
| C20 | H42 | 1.085932 |
| C21 | H44 | 1.091114 |
| C21 | H43 | 1.099010 |
| C22 | H46 | 1.091240 |
| C22 | H45 | 1.099027 |
| C23 | C25 | 1.410959 |
| C25 | C26 | 1.360921 |
| C26 | H47 | 1.081535 |
| C26 | C27 | 1.399189 |
Solvation input
| CPCM Dielectric | -0.03629675Eh |
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 | -1661.50561837 | Eh |
| Nuclear Repulsion | 2681.08576944 | Eh |
| Electronic Energy | -4342.59138781 | Eh |
| One Electron Energy | -7602.85221892 | Eh |
| Two Electron Energy | 3260.26083111 | Eh |
| Potential Energy | -3317.28069097 | Eh |
| Kinetic Energy | 1655.77507260 | Eh |
| Virial Ratio | 2.00346094 | |
| Dispersion correction | -0.023726313 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.01416 | -31.99868 | 2.01548 |
| y | -1.31909 | 2.91387 | 1.59477 |
| z | 2.43840 | -3.63350 | -1.19510 |
| μ [Debye] | 7.20443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50561837 | Eh |
| Final Single Point Energy | -1661.52934468 | |
| CPCM Dielectric | -0.03629675 | Eh |
| Nuclear Repulsion | 2681.08576944 | Eh |
| Dispersion correction | -0.023726313 | Eh |
Report data
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