GENERAL INFO
| Title: | cyclopyrimorate_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293432 |
| 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 | 1.721991 |
| O2 | C13 | 1.388065 |
| O2 | C23 | 1.331696 |
| O3 | C21 | 1.411456 |
| O3 | C22 | 1.410003 |
| O4 | C24 | 1.369674 |
| O4 | C25 | 1.353098 |
| O5 | C24 | 1.209626 |
| N6 | C20 | 1.455958 |
| N6 | C19 | 1.454464 |
| N6 | C24 | 1.333499 |
| N7 | N8 | 1.320989 |
| N7 | C23 | 1.303974 |
| N8 | C27 | 1.300940 |
| C9 | C11 | 1.502085 |
| C9 | C10 | 1.496679 |
| C9 | C12 | 1.487604 |
| C9 | H28 | 1.086176 |
| C10 | C11 | 1.494931 |
| C10 | H29 | 1.082848 |
| C10 | H30 | 1.082398 |
| C11 | H32 | 1.083027 |
| C11 | H31 | 1.081571 |
| C12 | C14 | 1.391658 |
| C12 | C13 | 1.391301 |
| C13 | C15 | 1.389764 |
| C14 | C16 | 1.386341 |
| C14 | H33 | 1.082394 |
| C15 | C18 | 1.498375 |
| C15 | C17 | 1.391928 |
| C16 | C17 | 1.385909 |
| C16 | H34 | 1.082394 |
| C17 | H35 | 1.083149 |
| C18 | H38 | 1.092263 |
| C18 | H36 | 1.091182 |
| C18 | H37 | 1.089087 |
| C19 | C21 | 1.517239 |
| C19 | H39 | 1.093913 |
| C19 | H40 | 1.087186 |
| C20 | C22 | 1.518781 |
| C20 | H42 | 1.093877 |
| C20 | H41 | 1.086050 |
| C21 | H44 | 1.098811 |
| C21 | H43 | 1.091110 |
| C22 | H46 | 1.099060 |
| C22 | H45 | 1.091111 |
| C23 | C25 | 1.410936 |
| C25 | C26 | 1.360163 |
| C26 | C27 | 1.400336 |
| C26 | H47 | 1.081599 |
Solvation input
| CPCM Dielectric | -0.03624043Eh |
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 | -1661.50488763 | Eh |
| Nuclear Repulsion | 2706.34118028 | Eh |
| Electronic Energy | -4367.84606791 | Eh |
| One Electron Energy | -7653.62189813 | Eh |
| Two Electron Energy | 3285.77583021 | Eh |
| Potential Energy | -3317.29801583 | Eh |
| Kinetic Energy | 1655.79312819 | Eh |
| Virial Ratio | 2.00344956 | |
| Dispersion correction | -0.024987978 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.05667 | -32.53597 | 1.52070 |
| y | 0.44729 | 1.47207 | 1.91936 |
| z | 4.94099 | -3.58463 | 1.35636 |
| μ [Debye] | 7.11530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1661.50488763 | Eh |
| CPCM Dielectric | -0.03624043 | Eh |
| Nuclear Repulsion | 2706.34118028 | Eh |
| Dispersion correction | -0.024987978 | Eh |
Report data
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