GENERAL INFO
| Title: | epoxiconazole_RR_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209741 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13ClFN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.737333 |
| F2 | C21 | 1.341645 |
| O3 | C8 | 1.413860 |
| O3 | C7 | 1.408043 |
| N4 | C9 | 1.438386 |
| N4 | C18 | 1.336808 |
| N4 | N5 | 1.334043 |
| N5 | C23 | 1.307396 |
| N6 | C23 | 1.348266 |
| N6 | C18 | 1.309445 |
| C7 | C9 | 1.516549 |
| C7 | C10 | 1.492521 |
| C7 | C8 | 1.470132 |
| C8 | C11 | 1.484108 |
| C8 | H24 | 1.089099 |
| C9 | H26 | 1.090517 |
| C9 | H25 | 1.089675 |
| C10 | C13 | 1.391324 |
| C10 | C12 | 1.389137 |
| C11 | C14 | 1.390308 |
| C11 | C15 | 1.389542 |
| C12 | C16 | 1.387273 |
| C12 | H27 | 1.082016 |
| C13 | C17 | 1.385464 |
| C13 | H28 | 1.083166 |
| C14 | C19 | 1.384355 |
| C15 | C20 | 1.386547 |
| C15 | H29 | 1.081716 |
| C16 | C21 | 1.380352 |
| C16 | H30 | 1.082133 |
| C17 | C21 | 1.381511 |
| C17 | H31 | 1.082007 |
| C18 | H32 | 1.079027 |
| C19 | C22 | 1.387060 |
| C19 | H33 | 1.081631 |
| C20 | C22 | 1.387041 |
| C20 | H34 | 1.081812 |
| C22 | H35 | 1.081865 |
| C23 | H36 | 1.078894 |
Solvation input
| CPCM Dielectric | -0.02826379Eh |
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 | -1455.23084135 | Eh |
| Nuclear Repulsion | 2032.87134773 | Eh |
| Electronic Energy | -3488.10218908 | Eh |
| One Electron Energy | -6030.45007986 | Eh |
| Two Electron Energy | 2542.34789078 | Eh |
| Potential Energy | -2905.77558325 | Eh |
| Kinetic Energy | 1450.54474190 | Eh |
| Virial Ratio | 2.00323058 | |
| Dispersion correction | -0.020087732 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.36038 | -1.84945 | -1.48907 |
| y | -1.18747 | 1.14151 | -0.04596 |
| z | -5.57478 | 6.45265 | 0.87787 |
| μ [Debye] | 4.39524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23084135 | Eh |
| Final Single Point Energy | -1455.25092908 | |
| CPCM Dielectric | -0.02826379 | Eh |
| Nuclear Repulsion | 2032.87134773 | Eh |
| Dispersion correction | -0.020087732 | Eh |
Report data
This HTML file
