GENERAL INFO
| Title: | epoxiconazole_RR_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438014 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13ClFN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.735560 |
| F2 | C21 | 1.342067 |
| O3 | C8 | 1.415658 |
| O3 | C7 | 1.408927 |
| N4 | N5 | 1.336064 |
| N4 | C9 | 1.437994 |
| N4 | C18 | 1.335712 |
| N5 | C23 | 1.308189 |
| N6 | C18 | 1.310050 |
| N6 | C23 | 1.347919 |
| C7 | C9 | 1.517441 |
| C7 | C8 | 1.469794 |
| C7 | C10 | 1.491882 |
| C8 | C11 | 1.485354 |
| C8 | H24 | 1.088741 |
| C9 | H25 | 1.088189 |
| C9 | H26 | 1.090143 |
| C10 | C13 | 1.389232 |
| C10 | C12 | 1.391295 |
| C11 | C14 | 1.390402 |
| C11 | C15 | 1.389875 |
| C12 | H27 | 1.083024 |
| C12 | C16 | 1.385877 |
| C13 | H28 | 1.082008 |
| C13 | C17 | 1.387004 |
| C14 | C19 | 1.384673 |
| C15 | H29 | 1.081700 |
| C15 | C20 | 1.386446 |
| C16 | H30 | 1.082130 |
| C16 | C21 | 1.381359 |
| C17 | H31 | 1.082167 |
| C17 | C21 | 1.380383 |
| C18 | H32 | 1.078727 |
| C19 | H33 | 1.081663 |
| C19 | C22 | 1.386967 |
| C20 | H34 | 1.081863 |
| C20 | C22 | 1.386906 |
| C22 | H35 | 1.081923 |
| C23 | H36 | 1.079095 |
Solvation input
| CPCM Dielectric | -0.02583443Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1455.23233393 | Eh |
| Nuclear Repulsion | 2034.30365684 | Eh |
| Electronic Energy | -3489.53599076 | Eh |
| One Electron Energy | -6033.54522704 | Eh |
| Two Electron Energy | 2544.00923627 | Eh |
| Potential Energy | -2905.77405519 | Eh |
| Kinetic Energy | 1450.54172126 | Eh |
| Virial Ratio | 2.00323370 | |
| Dispersion correction | -0.020037416 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.98819 | -2.47953 | -1.49134 |
| y | -0.92172 | 1.20943 | 0.28770 |
| z | -7.08555 | 6.89328 | -0.19227 |
| μ [Debye] | 3.89138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23233393 | Eh |
| Final Single Point Energy | -1455.25237134 | |
| CPCM Dielectric | -0.02583443 | Eh |
| Nuclear Repulsion | 2034.30365684 | Eh |
| Dispersion correction | -0.020037416 | Eh |
Report data
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