GENERAL INFO
| Title: | pyridachlometyl_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396674 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H11ClF2N2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C11 | 1.721710 |
| F2 | C14 | 1.336357 |
| F3 | C15 | 1.335732 |
| N4 | C10 | 1.321584 |
| N4 | N5 | 1.314543 |
| N5 | C11 | 1.304792 |
| C6 | C10 | 1.406917 |
| C6 | C8 | 1.479750 |
| C6 | C7 | 1.376654 |
| C7 | C9 | 1.474160 |
| C7 | C11 | 1.396247 |
| C8 | C13 | 1.391728 |
| C8 | C12 | 1.391470 |
| C9 | C14 | 1.384669 |
| C9 | C15 | 1.384642 |
| C10 | C16 | 1.490941 |
| C12 | C19 | 1.387675 |
| C12 | H23 | 1.082994 |
| C13 | C20 | 1.387502 |
| C13 | H24 | 1.082932 |
| C14 | C17 | 1.379065 |
| C15 | C18 | 1.378980 |
| C16 | H27 | 1.091169 |
| C16 | H25 | 1.088236 |
| C16 | H26 | 1.091185 |
| C17 | C21 | 1.387715 |
| C17 | H28 | 1.081887 |
| C18 | C21 | 1.387558 |
| C18 | H29 | 1.081979 |
| C19 | H30 | 1.082468 |
| C19 | C22 | 1.388406 |
| C20 | C22 | 1.388148 |
| C20 | H31 | 1.082433 |
| C21 | H32 | 1.081625 |
| C22 | H33 | 1.082494 |
Solvation input
| CPCM Dielectric | -0.02200142Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1423.89712436 | Eh |
| Nuclear Repulsion | 1930.46158787 | Eh |
| Electronic Energy | -3354.35871224 | Eh |
| One Electron Energy | -5786.95273079 | Eh |
| Two Electron Energy | 2432.59401855 | Eh |
| Potential Energy | -2843.29610990 | Eh |
| Kinetic Energy | 1419.39898553 | Eh |
| Virial Ratio | 2.00316904 | |
| Dispersion correction | -0.018483025 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.78527 | 22.58776 | -2.19750 |
| y | 2.54071 | -0.02136 | 2.51935 |
| z | -4.57048 | 4.27146 | -0.29901 |
| μ [Debye] | 8.53134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1423.89712436 | Eh |
| Final Single Point Energy | -1423.91560739 | |
| CPCM Dielectric | -0.02200142 | Eh |
| Nuclear Repulsion | 1930.46158787 | Eh |
| Dispersion correction | -0.018483025 | Eh |
Report data
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