GENERAL INFO
| Title: | imibenconazole_trans_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208548 |
| 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 | 1.729973 |
| Cl2 | C21 | 1.733165 |
| Cl3 | C24 | 1.730203 |
| S4 | C10 | 1.817623 |
| S4 | C11 | 1.750214 |
| N5 | C9 | 1.437381 |
| N5 | C18 | 1.338109 |
| N5 | N7 | 1.335648 |
| N6 | C15 | 1.388512 |
| N6 | C11 | 1.260540 |
| N7 | C25 | 1.306869 |
| N8 | C25 | 1.349435 |
| N8 | C18 | 1.307950 |
| C9 | C11 | 1.514430 |
| C9 | H27 | 1.090758 |
| C9 | H26 | 1.089493 |
| C10 | C12 | 1.499919 |
| C10 | H28 | 1.091861 |
| C10 | H29 | 1.088993 |
| C12 | C13 | 1.391853 |
| C12 | C14 | 1.390199 |
| C13 | C16 | 1.385413 |
| C13 | H30 | 1.083412 |
| C14 | C17 | 1.386955 |
| C14 | H31 | 1.082002 |
| C15 | C19 | 1.395040 |
| C15 | C20 | 1.394244 |
| C16 | C21 | 1.386649 |
| C16 | H32 | 1.081591 |
| C17 | C21 | 1.384857 |
| C17 | H33 | 1.081643 |
| C18 | H34 | 1.079307 |
| C19 | C22 | 1.385500 |
| C20 | C23 | 1.382734 |
| C20 | H35 | 1.082232 |
| C22 | C24 | 1.384372 |
| C22 | H36 | 1.081279 |
| C23 | C24 | 1.386244 |
| C23 | H37 | 1.081347 |
| C25 | H38 | 1.078706 |
Solvation input
| CPCM Dielectric | -0.02561040Eh |
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 | -2653.54238058 | Eh |
| Nuclear Repulsion | 2691.19596356 | Eh |
| Electronic Energy | -5344.73834415 | Eh |
| One Electron Energy | -8997.39366410 | Eh |
| Two Electron Energy | 3652.65531995 | Eh |
| Potential Energy | -5300.76178081 | Eh |
| Kinetic Energy | 2647.21940022 | Eh |
| Virial Ratio | 2.00238854 | |
| Dispersion correction | -0.022322319 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.84860 | 5.57070 | -0.27789 |
| y | 15.77879 | -16.27191 | -0.49312 |
| z | 2.72046 | -2.49005 | 0.23041 |
| μ [Debye] | 1.55337 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54238058 | Eh |
| Final Single Point Energy | -2653.5647029 | |
| CPCM Dielectric | -0.0256104 | Eh |
| Nuclear Repulsion | 2691.19596356 | Eh |
| Dispersion correction | -0.022322319 | Eh |
Report data
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