GENERAL INFO
| Title: | epoxiconazole_RR_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438013 |
| 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 | 1.735074 |
| F2 | C21 | 1.341905 |
| O3 | C7 | 1.408842 |
| O3 | C8 | 1.417421 |
| N4 | C9 | 1.437931 |
| N4 | C18 | 1.334536 |
| N4 | N5 | 1.335631 |
| N5 | C23 | 1.308385 |
| N6 | C18 | 1.310204 |
| N6 | C23 | 1.347517 |
| C7 | C9 | 1.519965 |
| C7 | C8 | 1.469463 |
| C7 | C10 | 1.492424 |
| C8 | H24 | 1.088960 |
| C8 | C11 | 1.484895 |
| C9 | H25 | 1.089251 |
| C9 | H26 | 1.090504 |
| C10 | C13 | 1.389979 |
| C10 | C12 | 1.392168 |
| C11 | C15 | 1.389572 |
| C11 | C14 | 1.389896 |
| C12 | C16 | 1.386074 |
| C12 | H27 | 1.082506 |
| C13 | C17 | 1.386859 |
| C13 | H28 | 1.081401 |
| C14 | C19 | 1.384639 |
| C15 | H29 | 1.081955 |
| C15 | C20 | 1.386515 |
| C16 | H30 | 1.082038 |
| C16 | C21 | 1.380930 |
| C17 | C21 | 1.380182 |
| C17 | H31 | 1.082172 |
| C18 | H32 | 1.078822 |
| C19 | C22 | 1.387084 |
| C19 | H33 | 1.081634 |
| C20 | C22 | 1.387094 |
| C20 | H34 | 1.081872 |
| C22 | H35 | 1.081944 |
| C23 | H36 | 1.079107 |
Solvation input
| CPCM Dielectric | -0.02611059Eh |
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 | -1455.23152969 | Eh |
| Nuclear Repulsion | 2036.82996050 | Eh |
| Electronic Energy | -3492.06149019 | Eh |
| One Electron Energy | -6038.65108601 | Eh |
| Two Electron Energy | 2546.58959582 | Eh |
| Potential Energy | -2905.77330360 | Eh |
| Kinetic Energy | 1450.54177391 | Eh |
| Virial Ratio | 2.00323311 | |
| Dispersion correction | -0.020021448 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.73635 | -3.17099 | -1.43464 |
| y | -1.50660 | 1.75427 | 0.24768 |
| z | -7.04314 | 7.01874 | -0.02440 |
| μ [Debye] | 3.70102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1455.23152969 | Eh |
| Final Single Point Energy | -1455.25155113 | |
| CPCM Dielectric | -0.02611059 | Eh |
| Nuclear Repulsion | 2036.8299605 | Eh |
| Dispersion correction | -0.020021448 | Eh |
Report data
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