GENERAL INFO
| Title: | epoxiconazole_RS_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/437991 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13ClFN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.734647 |
| F2 | C21 | 1.341985 |
| O3 | C7 | 1.412698 |
| O3 | C8 | 1.411851 |
| N4 | C9 | 1.441277 |
| N4 | C18 | 1.334215 |
| N4 | N5 | 1.333037 |
| N5 | C23 | 1.308294 |
| N6 | C18 | 1.310269 |
| N6 | C23 | 1.346890 |
| C7 | C10 | 1.492434 |
| C7 | C9 | 1.516270 |
| C7 | C8 | 1.473747 |
| C8 | C11 | 1.484830 |
| C8 | H24 | 1.089553 |
| C9 | H25 | 1.089233 |
| C9 | H26 | 1.089009 |
| C10 | C12 | 1.390744 |
| C10 | C13 | 1.388951 |
| C11 | C14 | 1.390875 |
| C11 | C15 | 1.390723 |
| C12 | C16 | 1.385815 |
| C12 | H27 | 1.083107 |
| C13 | C17 | 1.387250 |
| C13 | H28 | 1.081651 |
| C14 | C19 | 1.384476 |
| C15 | C20 | 1.386680 |
| C15 | H29 | 1.082054 |
| C16 | H30 | 1.081918 |
| C16 | C21 | 1.381380 |
| C17 | H31 | 1.082054 |
| C17 | C21 | 1.380328 |
| C18 | H32 | 1.078712 |
| C19 | H33 | 1.081545 |
| C19 | C22 | 1.387162 |
| C20 | C22 | 1.386920 |
| C20 | H34 | 1.081707 |
| C22 | H35 | 1.081756 |
| C23 | H36 | 1.078878 |
Solvation input
| CPCM Dielectric | -0.02656109Eh |
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 | -1455.23008066 | Eh |
| Nuclear Repulsion | 2004.73610626 | Eh |
| Electronic Energy | -3459.96618692 | Eh |
| One Electron Energy | -5974.22321051 | Eh |
| Two Electron Energy | 2514.25702359 | Eh |
| Potential Energy | -2905.78404342 | Eh |
| Kinetic Energy | 1450.55396276 | Eh |
| Virial Ratio | 2.00322368 | |
| Dispersion correction | -0.019559984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.20540 | 10.34442 | -1.86098 |
| y | -1.75998 | 2.65248 | 0.89250 |
| z | -5.53209 | 7.05285 | 1.52076 |
| μ [Debye] | 6.51639 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23008066 | Eh |
| Final Single Point Energy | -1455.24964064 | |
| CPCM Dielectric | -0.02656109 | Eh |
| Nuclear Repulsion | 2004.73610626 | Eh |
| Dispersion correction | -0.019559984 | Eh |
Report data
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