GENERAL INFO
| Title: | epoxiconazole_RR_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209738 |
| 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 | 1.733717 |
| F2 | C21 | 1.341906 |
| O3 | C8 | 1.415362 |
| O3 | C7 | 1.412377 |
| N4 | C9 | 1.439163 |
| N4 | C18 | 1.335358 |
| N4 | N5 | 1.333681 |
| N5 | C23 | 1.308232 |
| N6 | C23 | 1.348037 |
| N6 | C18 | 1.310737 |
| C7 | C9 | 1.517222 |
| C7 | C10 | 1.490007 |
| C7 | C8 | 1.469888 |
| C8 | C11 | 1.485679 |
| C8 | H24 | 1.088870 |
| C9 | H25 | 1.090817 |
| C9 | H26 | 1.090308 |
| C10 | C12 | 1.390890 |
| C10 | C13 | 1.389822 |
| C11 | C14 | 1.391310 |
| C11 | C15 | 1.390916 |
| C12 | C16 | 1.386081 |
| C12 | H27 | 1.083140 |
| C13 | C17 | 1.386738 |
| C13 | H28 | 1.082600 |
| C14 | C19 | 1.385083 |
| C15 | C20 | 1.386022 |
| C15 | H29 | 1.081483 |
| C16 | C21 | 1.381028 |
| C16 | H30 | 1.082006 |
| C17 | C21 | 1.381068 |
| C17 | H31 | 1.082122 |
| C18 | H32 | 1.078660 |
| C19 | C22 | 1.386373 |
| C19 | H33 | 1.081643 |
| C20 | C22 | 1.386876 |
| C20 | H34 | 1.081868 |
| C22 | H35 | 1.081913 |
| C23 | H36 | 1.078903 |
Solvation input
| CPCM Dielectric | -0.02531829Eh |
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 | -1455.23078252 | Eh |
| Nuclear Repulsion | 2070.34197824 | Eh |
| Electronic Energy | -3525.57276076 | Eh |
| One Electron Energy | -6105.91560322 | Eh |
| Two Electron Energy | 2580.34284246 | Eh |
| Potential Energy | -2905.77804886 | Eh |
| Kinetic Energy | 1450.54726634 | Eh |
| Virial Ratio | 2.00322879 | |
| Dispersion correction | -0.021330497 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.67632 | 1.78419 | -0.89213 |
| y | -0.02174 | -0.16617 | -0.18791 |
| z | -6.60303 | 5.48599 | -1.11705 |
| μ [Debye] | 3.66496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23078252 | Eh |
| Final Single Point Energy | -1455.25211302 | |
| CPCM Dielectric | -0.02531829 | Eh |
| Nuclear Repulsion | 2070.34197824 | Eh |
| Dispersion correction | -0.021330497 | Eh |
Report data
This HTML file
