GENERAL INFO
| Title: | pyridachlometyl_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396676 |
| 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 | 1.723436 |
| F2 | C14 | 1.335961 |
| F3 | C15 | 1.336737 |
| N4 | C10 | 1.320869 |
| N4 | N5 | 1.313694 |
| N5 | C11 | 1.304067 |
| C6 | C10 | 1.410258 |
| C6 | C8 | 1.477816 |
| C6 | C7 | 1.380573 |
| C7 | C9 | 1.473787 |
| C7 | C11 | 1.397982 |
| C8 | C13 | 1.392160 |
| C8 | C12 | 1.392906 |
| C9 | C14 | 1.386392 |
| C9 | C15 | 1.386793 |
| C10 | C16 | 1.492889 |
| C12 | C19 | 1.386515 |
| C12 | H23 | 1.083076 |
| C13 | H24 | 1.082844 |
| C13 | C20 | 1.386900 |
| C14 | C17 | 1.379746 |
| C15 | C18 | 1.378099 |
| C16 | H27 | 1.088167 |
| C16 | H26 | 1.090025 |
| C16 | H25 | 1.090855 |
| C17 | C21 | 1.386624 |
| C17 | H28 | 1.081686 |
| C18 | C21 | 1.387663 |
| C18 | H29 | 1.081650 |
| C19 | H30 | 1.082250 |
| C19 | C22 | 1.388193 |
| C20 | H31 | 1.082296 |
| C20 | C22 | 1.388127 |
| C21 | H32 | 1.081391 |
| C22 | H33 | 1.082369 |
Solvation input
| CPCM Dielectric | -0.02258964Eh |
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 | -1423.89721080 | Eh |
| Nuclear Repulsion | 1933.11328719 | Eh |
| Electronic Energy | -3357.01049799 | Eh |
| One Electron Energy | -5792.24993816 | Eh |
| Two Electron Energy | 2435.23944017 | Eh |
| Potential Energy | -2843.28500944 | Eh |
| Kinetic Energy | 1419.38779863 | Eh |
| Virial Ratio | 2.00317701 | |
| Dispersion correction | -0.018415427 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.06018 | 22.82243 | -2.23776 |
| y | 2.39932 | 0.14417 | 2.54349 |
| z | -3.13538 | 2.96199 | -0.17339 |
| μ [Debye] | 8.62227 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1423.8972108 | Eh |
| Final Single Point Energy | -1423.91562623 | |
| CPCM Dielectric | -0.02258964 | Eh |
| Nuclear Repulsion | 1933.11328719 | Eh |
| Dispersion correction | -0.018415427 | Eh |
Report data
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