GENERAL INFO
| Title: | epoxiconazole_RS_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209705 |
| 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 | 1.736010 |
| F2 | C21 | 1.341460 |
| O3 | C8 | 1.417597 |
| O3 | C7 | 1.409584 |
| N4 | C9 | 1.437922 |
| N4 | C18 | 1.336187 |
| N4 | N5 | 1.335751 |
| N5 | C23 | 1.307359 |
| N6 | C23 | 1.349313 |
| N6 | C18 | 1.310177 |
| C7 | C9 | 1.520230 |
| C7 | C10 | 1.494949 |
| C7 | C8 | 1.467445 |
| C8 | C11 | 1.485172 |
| C8 | H24 | 1.090723 |
| C9 | H26 | 1.091319 |
| C9 | H25 | 1.088647 |
| C10 | C12 | 1.392159 |
| C10 | C13 | 1.389964 |
| C11 | C15 | 1.389221 |
| C11 | C14 | 1.389187 |
| C12 | C16 | 1.385847 |
| C12 | H27 | 1.082674 |
| C13 | C17 | 1.387424 |
| C13 | H28 | 1.081785 |
| C14 | C19 | 1.383320 |
| C15 | C20 | 1.386271 |
| C15 | H29 | 1.082054 |
| C16 | C21 | 1.381486 |
| C16 | H30 | 1.082028 |
| C17 | C21 | 1.380133 |
| C17 | H31 | 1.082158 |
| C18 | H32 | 1.078448 |
| C19 | C22 | 1.386648 |
| C19 | H33 | 1.081653 |
| C20 | C22 | 1.386832 |
| C20 | H34 | 1.081823 |
| C22 | H35 | 1.082011 |
| C23 | H36 | 1.078764 |
Solvation input
| CPCM Dielectric | -0.02476075Eh |
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 | -1455.22723228 | Eh |
| Nuclear Repulsion | 2058.02646106 | Eh |
| Electronic Energy | -3513.25369334 | Eh |
| One Electron Energy | -6081.18135841 | Eh |
| Two Electron Energy | 2567.92766507 | Eh |
| Potential Energy | -2905.76655290 | Eh |
| Kinetic Energy | 1450.53932062 | Eh |
| Virial Ratio | 2.00323184 | |
| Dispersion correction | -0.022037737 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.62201 | 9.93460 | 0.31259 |
| y | 0.27591 | -0.11746 | 0.15845 |
| z | -7.50932 | 7.66820 | 0.15887 |
| μ [Debye] | 0.97804 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.22723228 | Eh |
| Final Single Point Energy | -1455.24927002 | |
| CPCM Dielectric | -0.02476075 | Eh |
| Nuclear Repulsion | 2058.02646106 | Eh |
| Dispersion correction | -0.022037737 | Eh |
Report data
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