GENERAL INFO
| Title: | epoxiconazole_RS_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209707 |
| 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 | 1.735467 |
| F2 | C21 | 1.341300 |
| O3 | C7 | 1.411853 |
| O3 | C8 | 1.411432 |
| N4 | C9 | 1.442496 |
| N4 | C18 | 1.335348 |
| N4 | N5 | 1.334257 |
| N5 | C23 | 1.308072 |
| N6 | C23 | 1.347579 |
| N6 | C18 | 1.310716 |
| C7 | C9 | 1.512997 |
| C7 | C10 | 1.492047 |
| C7 | C8 | 1.470910 |
| C8 | C11 | 1.485306 |
| C8 | H24 | 1.089483 |
| C9 | H26 | 1.089684 |
| C9 | H25 | 1.088657 |
| C10 | C12 | 1.391722 |
| C10 | C13 | 1.389425 |
| C11 | C14 | 1.390948 |
| C11 | C15 | 1.390705 |
| C12 | C16 | 1.385441 |
| C12 | H27 | 1.083185 |
| C13 | C17 | 1.387607 |
| C13 | H28 | 1.082110 |
| C14 | C19 | 1.384483 |
| C15 | C20 | 1.386655 |
| C15 | H29 | 1.081985 |
| C16 | C21 | 1.381999 |
| C16 | H30 | 1.082048 |
| C17 | C21 | 1.380161 |
| C17 | H31 | 1.082086 |
| C18 | H32 | 1.079004 |
| C19 | C22 | 1.387179 |
| C19 | H33 | 1.081610 |
| C20 | C22 | 1.386994 |
| C20 | H34 | 1.081738 |
| C22 | H35 | 1.081793 |
| C23 | H36 | 1.079163 |
Solvation input
| CPCM Dielectric | -0.02720797Eh |
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 | -1455.23100840 | Eh |
| Nuclear Repulsion | 2005.70049198 | Eh |
| Electronic Energy | -3460.93150038 | Eh |
| One Electron Energy | -5976.14458697 | Eh |
| Two Electron Energy | 2515.21308659 | Eh |
| Potential Energy | -2905.77532329 | Eh |
| Kinetic Energy | 1450.54431489 | Eh |
| Virial Ratio | 2.00323099 | |
| Dispersion correction | -0.019610457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.10174 | 9.87084 | -1.23090 |
| y | -1.31883 | 1.75359 | 0.43477 |
| z | -5.26953 | 7.10157 | 1.83204 |
| μ [Debye] | 5.71791 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.2310084 | Eh |
| Final Single Point Energy | -1455.25061886 | |
| CPCM Dielectric | -0.02720797 | Eh |
| Nuclear Repulsion | 2005.70049198 | Eh |
| Dispersion correction | -0.019610457 | Eh |
Report data
This HTML file
