GENERAL INFO
| Title: | epoxiconazole_RR_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438012 |
| 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 | 1.736900 |
| F2 | C21 | 1.341836 |
| O3 | C7 | 1.412360 |
| O3 | C8 | 1.411963 |
| N4 | C18 | 1.334521 |
| N4 | N5 | 1.333892 |
| N4 | C9 | 1.441497 |
| N5 | C23 | 1.308667 |
| N6 | C18 | 1.310869 |
| N6 | C23 | 1.347083 |
| C7 | C10 | 1.490189 |
| C7 | C8 | 1.469533 |
| C7 | C9 | 1.511799 |
| C8 | H24 | 1.089579 |
| C8 | C11 | 1.484028 |
| C9 | H25 | 1.090005 |
| C9 | H26 | 1.089526 |
| C10 | C13 | 1.389059 |
| C10 | C12 | 1.390677 |
| C11 | C15 | 1.390014 |
| C11 | C14 | 1.390649 |
| C12 | H27 | 1.083234 |
| C12 | C16 | 1.385618 |
| C13 | C17 | 1.387228 |
| C13 | H28 | 1.082161 |
| C14 | C19 | 1.384414 |
| C15 | H29 | 1.081726 |
| C15 | C20 | 1.386495 |
| C16 | H30 | 1.082038 |
| C16 | C21 | 1.381631 |
| C17 | H31 | 1.082100 |
| C17 | C21 | 1.380485 |
| C18 | H32 | 1.078709 |
| C19 | C22 | 1.386903 |
| C19 | H33 | 1.081609 |
| C20 | C22 | 1.387032 |
| C20 | H34 | 1.081835 |
| C22 | H35 | 1.081862 |
| C23 | H36 | 1.078961 |
Solvation input
| CPCM Dielectric | -0.02927676Eh |
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 | -1455.23263245 | Eh |
| Nuclear Repulsion | 2042.71022882 | Eh |
| Electronic Energy | -3497.94286126 | Eh |
| One Electron Energy | -6050.40438630 | Eh |
| Two Electron Energy | 2552.46152504 | Eh |
| Potential Energy | -2905.78500608 | Eh |
| Kinetic Energy | 1450.55237364 | Eh |
| Virial Ratio | 2.00322654 | |
| Dispersion correction | -0.020613992 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.40235 | -1.16951 | -0.76716 |
| y | -0.23495 | -1.46883 | -1.70378 |
| z | -5.65092 | 6.58040 | 0.92948 |
| μ [Debye] | 5.30458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23263245 | Eh |
| Final Single Point Energy | -1455.25324644 | |
| CPCM Dielectric | -0.02927676 | Eh |
| Nuclear Repulsion | 2042.71022882 | Eh |
| Dispersion correction | -0.020613992 | Eh |
Report data
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