GENERAL INFO
| Title: | imibenconazole_trans_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208566 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.720583 |
| Cl2 | C21 | 1.733121 |
| Cl3 | C24 | 1.730086 |
| S4 | C10 | 1.813841 |
| S4 | C11 | 1.767458 |
| N5 | C9 | 1.436913 |
| N5 | C18 | 1.335011 |
| N5 | N7 | 1.333432 |
| N6 | C15 | 1.381116 |
| N6 | C11 | 1.260845 |
| N7 | C25 | 1.307992 |
| N8 | C25 | 1.347496 |
| N8 | C18 | 1.310047 |
| C9 | C11 | 1.515557 |
| C9 | H27 | 1.091608 |
| C9 | H26 | 1.088775 |
| C10 | C12 | 1.501978 |
| C10 | H29 | 1.094045 |
| C10 | H28 | 1.088435 |
| C12 | C14 | 1.391674 |
| C12 | C13 | 1.389935 |
| C13 | C16 | 1.386147 |
| C13 | H30 | 1.082838 |
| C14 | C17 | 1.385000 |
| C14 | H31 | 1.083343 |
| C15 | C19 | 1.397663 |
| C15 | C20 | 1.394642 |
| C16 | C21 | 1.384118 |
| C16 | H32 | 1.081601 |
| C17 | C21 | 1.384952 |
| C17 | H33 | 1.081554 |
| C18 | H34 | 1.078941 |
| C19 | C22 | 1.382725 |
| C20 | C23 | 1.384266 |
| C20 | H35 | 1.082887 |
| C22 | C24 | 1.385502 |
| C22 | H36 | 1.081135 |
| C23 | C24 | 1.385127 |
| C23 | H37 | 1.081291 |
| C25 | H38 | 1.079039 |
Solvation input
| CPCM Dielectric | -0.02851933Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.53659517 | Eh |
| Nuclear Repulsion | 2824.51849982 | Eh |
| Electronic Energy | -5478.05509498 | Eh |
| One Electron Energy | -9264.89649402 | Eh |
| Two Electron Energy | 3786.84139903 | Eh |
| Potential Energy | -5300.76728783 | Eh |
| Kinetic Energy | 2647.23069266 | Eh |
| Virial Ratio | 2.00238208 | |
| Dispersion correction | -0.026998550 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.98657 | -6.39682 | 1.58976 |
| y | 20.66015 | -20.16939 | 0.49076 |
| z | -4.46619 | 2.67755 | -1.78864 |
| μ [Debye] | 6.20917 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53659517 | Eh |
| Final Single Point Energy | -2653.56359372 | |
| CPCM Dielectric | -0.02851933 | Eh |
| Nuclear Repulsion | 2824.51849982 | Eh |
| Dispersion correction | -0.026998550 | Eh |
Report data
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