GENERAL INFO
| Title: | imibenconazole_trans_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208588 |
| 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 | 1.731520 |
| Cl2 | C21 | 1.732165 |
| Cl3 | C24 | 1.728922 |
| S4 | C10 | 1.821150 |
| S4 | C11 | 1.749821 |
| N5 | C9 | 1.434376 |
| N5 | C18 | 1.337531 |
| N5 | N7 | 1.335000 |
| N6 | C15 | 1.388060 |
| N6 | C11 | 1.260532 |
| N7 | C25 | 1.307815 |
| N8 | C25 | 1.349548 |
| N8 | C18 | 1.308093 |
| C9 | C11 | 1.516940 |
| C9 | H26 | 1.091336 |
| C9 | H27 | 1.091205 |
| C10 | C12 | 1.497735 |
| C10 | H29 | 1.090861 |
| C10 | H28 | 1.089681 |
| C12 | C13 | 1.393342 |
| C12 | C14 | 1.390040 |
| C13 | C16 | 1.384316 |
| C13 | H30 | 1.082919 |
| C14 | C17 | 1.387811 |
| C14 | H31 | 1.083080 |
| C15 | C19 | 1.396744 |
| C15 | C20 | 1.394044 |
| C16 | C21 | 1.387816 |
| C16 | H32 | 1.081672 |
| C17 | C21 | 1.384199 |
| C17 | H33 | 1.081672 |
| C18 | H34 | 1.079146 |
| C19 | C22 | 1.384640 |
| C20 | C23 | 1.382012 |
| C20 | H35 | 1.081627 |
| C22 | C24 | 1.383661 |
| C22 | H36 | 1.081264 |
| C23 | C24 | 1.385638 |
| C23 | H37 | 1.081316 |
| C25 | H38 | 1.078836 |
Solvation input
| CPCM Dielectric | -0.02624078Eh |
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 | -2653.54160196 | Eh |
| Nuclear Repulsion | 2692.64859305 | Eh |
| Electronic Energy | -5346.19019501 | Eh |
| One Electron Energy | -9001.00344671 | Eh |
| Two Electron Energy | 3654.81325170 | Eh |
| Potential Energy | -5300.74934432 | Eh |
| Kinetic Energy | 2647.20774236 | Eh |
| Virial Ratio | 2.00239266 | |
| Dispersion correction | -0.023868129 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.36479 | 5.71433 | -0.65046 |
| y | 8.80473 | -8.02844 | 0.77629 |
| z | 0.38236 | 1.16692 | 1.54928 |
| μ [Debye] | 4.70473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54160196 | Eh |
| Final Single Point Energy | -2653.56547009 | |
| CPCM Dielectric | -0.02624078 | Eh |
| Nuclear Repulsion | 2692.64859305 | Eh |
| Dispersion correction | -0.023868129 | Eh |
Report data
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