GENERAL INFO
| Title: | epoxiconazole_RR_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209739 |
| 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 | 1.736511 |
| F2 | C21 | 1.342117 |
| O3 | C7 | 1.414750 |
| O3 | C8 | 1.412459 |
| N4 | C9 | 1.443206 |
| N4 | C18 | 1.335777 |
| N4 | N5 | 1.333983 |
| N5 | C23 | 1.308325 |
| N6 | C23 | 1.347242 |
| N6 | C18 | 1.311406 |
| C7 | C9 | 1.512428 |
| C7 | C10 | 1.490900 |
| C7 | C8 | 1.468760 |
| C8 | C11 | 1.483420 |
| C8 | H24 | 1.089791 |
| C9 | H25 | 1.090392 |
| C9 | H26 | 1.088934 |
| C10 | C12 | 1.391279 |
| C10 | C13 | 1.388731 |
| C11 | C14 | 1.390533 |
| C11 | C15 | 1.389443 |
| C12 | C16 | 1.385177 |
| C12 | H27 | 1.082774 |
| C13 | C17 | 1.387531 |
| C13 | H28 | 1.081716 |
| C14 | C19 | 1.384192 |
| C15 | C20 | 1.386745 |
| C15 | H29 | 1.081690 |
| C16 | C21 | 1.381842 |
| C16 | H30 | 1.081976 |
| C17 | C21 | 1.379755 |
| C17 | H31 | 1.082098 |
| C18 | H32 | 1.078984 |
| C19 | C22 | 1.387043 |
| C19 | H33 | 1.081507 |
| C20 | C22 | 1.386877 |
| C20 | H34 | 1.081705 |
| C22 | H35 | 1.081851 |
| C23 | H36 | 1.079034 |
Solvation input
| CPCM Dielectric | -0.02698331Eh |
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 | -1455.23195622 | Eh |
| Nuclear Repulsion | 2047.05832796 | Eh |
| Electronic Energy | -3502.29028418 | Eh |
| One Electron Energy | -6059.21384255 | Eh |
| Two Electron Energy | 2556.92355837 | Eh |
| Potential Energy | -2905.77850425 | Eh |
| Kinetic Energy | 1450.54654803 | Eh |
| Virial Ratio | 2.00323010 | |
| Dispersion correction | -0.020690205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.42498 | -0.93992 | -0.51494 |
| y | -1.24512 | -0.84703 | -2.09215 |
| z | -7.20265 | 7.01793 | -0.18472 |
| μ [Debye] | 5.49662 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23195622 | Eh |
| Final Single Point Energy | -1455.25264642 | |
| CPCM Dielectric | -0.02698331 | Eh |
| Nuclear Repulsion | 2047.05832796 | Eh |
| Dispersion correction | -0.020690205 | Eh |
Report data
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