GENERAL INFO
| Title: | epoxiconazole_RS_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209704 |
| 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 | 1.732208 |
| F2 | C21 | 1.341419 |
| O3 | C8 | 1.414977 |
| O3 | C7 | 1.412936 |
| N4 | C9 | 1.439144 |
| N4 | C18 | 1.335387 |
| N4 | N5 | 1.333890 |
| N5 | C23 | 1.307997 |
| N6 | C23 | 1.348657 |
| N6 | C18 | 1.310599 |
| C7 | C9 | 1.516871 |
| C7 | C10 | 1.491360 |
| C7 | C8 | 1.470364 |
| C8 | C11 | 1.483975 |
| C8 | H24 | 1.089153 |
| C9 | H25 | 1.090643 |
| C9 | H26 | 1.089473 |
| C10 | C13 | 1.390788 |
| C10 | C12 | 1.390324 |
| C11 | C14 | 1.391695 |
| C11 | C15 | 1.390943 |
| C12 | C16 | 1.386756 |
| C12 | H27 | 1.083084 |
| C13 | C17 | 1.386253 |
| C13 | H28 | 1.082737 |
| C14 | C19 | 1.384371 |
| C15 | C20 | 1.386804 |
| C15 | H29 | 1.082013 |
| C16 | C21 | 1.380924 |
| C16 | H30 | 1.082021 |
| C17 | C21 | 1.381514 |
| C17 | H31 | 1.082088 |
| C18 | H32 | 1.078801 |
| C19 | C22 | 1.387202 |
| C19 | H33 | 1.081643 |
| C20 | C22 | 1.386333 |
| C20 | H34 | 1.081752 |
| C22 | H35 | 1.081886 |
| C23 | H36 | 1.079025 |
Solvation input
| CPCM Dielectric | -0.02498428Eh |
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 | -1455.23006865 | Eh |
| Nuclear Repulsion | 2048.75885116 | Eh |
| Electronic Energy | -3503.98891981 | Eh |
| One Electron Energy | -6062.78490349 | Eh |
| Two Electron Energy | 2558.79598368 | Eh |
| Potential Energy | -2905.77354965 | Eh |
| Kinetic Energy | 1450.54348100 | Eh |
| Virial Ratio | 2.00323092 | |
| Dispersion correction | -0.020913303 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.54669 | 7.80183 | -0.74486 |
| y | 4.98228 | -3.80666 | 1.17562 |
| z | -9.03273 | 8.12857 | -0.90416 |
| μ [Debye] | 4.21846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23006865 | Eh |
| Final Single Point Energy | -1455.25098196 | |
| CPCM Dielectric | -0.02498428 | Eh |
| Nuclear Repulsion | 2048.75885116 | Eh |
| Dispersion correction | -0.020913303 | Eh |
Report data
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