GENERAL INFO
| Title: | epoxiconazole_RR_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209736 |
| 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 | 1.736695 |
| F2 | C21 | 1.342166 |
| O3 | C7 | 1.416413 |
| O3 | C8 | 1.413166 |
| N4 | C9 | 1.442569 |
| N4 | C18 | 1.335369 |
| N4 | N5 | 1.334146 |
| N5 | C23 | 1.308364 |
| N6 | C23 | 1.347305 |
| N6 | C18 | 1.310195 |
| C7 | C9 | 1.518234 |
| C7 | C10 | 1.491815 |
| C7 | C8 | 1.471090 |
| C8 | C11 | 1.484616 |
| C8 | H24 | 1.089615 |
| C9 | H26 | 1.090421 |
| C9 | H25 | 1.090030 |
| C10 | C13 | 1.390479 |
| C10 | C12 | 1.389929 |
| C11 | C14 | 1.390575 |
| C11 | C15 | 1.390242 |
| C12 | C16 | 1.386912 |
| C12 | H27 | 1.082448 |
| C13 | C17 | 1.385981 |
| C13 | H28 | 1.081660 |
| C14 | C19 | 1.384405 |
| C15 | C20 | 1.386107 |
| C15 | H29 | 1.081541 |
| C16 | C21 | 1.380608 |
| C16 | H30 | 1.081994 |
| C17 | C21 | 1.381125 |
| C17 | H31 | 1.081959 |
| C18 | H32 | 1.078362 |
| C19 | C22 | 1.386606 |
| C19 | H33 | 1.081457 |
| C20 | C22 | 1.386991 |
| C20 | H34 | 1.081718 |
| C22 | H35 | 1.081715 |
| C23 | H36 | 1.078787 |
Solvation input
| CPCM Dielectric | -0.02735843Eh |
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 | -1455.22940782 | Eh |
| Nuclear Repulsion | 2071.86196876 | Eh |
| Electronic Energy | -3527.09137658 | Eh |
| One Electron Energy | -6108.89223388 | Eh |
| Two Electron Energy | 2581.80085729 | Eh |
| Potential Energy | -2905.77017559 | Eh |
| Kinetic Energy | 1450.54076777 | Eh |
| Virial Ratio | 2.00323234 | |
| Dispersion correction | -0.021431314 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.85276 | 1.24055 | -0.61221 |
| y | -1.91776 | 0.87144 | -1.04632 |
| z | -6.56133 | 5.41423 | -1.14710 |
| μ [Debye] | 4.24216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.22940782 | Eh |
| Final Single Point Energy | -1455.25083914 | |
| CPCM Dielectric | -0.02735843 | Eh |
| Nuclear Repulsion | 2071.86196876 | Eh |
| Dispersion correction | -0.021431314 | Eh |
Report data
This HTML file
