GENERAL INFO
| Title: | imibenconazole_trans_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436799 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.730425 |
| Cl2 | C21 | 1.733711 |
| Cl3 | C24 | 1.730865 |
| S4 | C11 | 1.750254 |
| S4 | C10 | 1.814757 |
| N5 | N7 | 1.333717 |
| N5 | C18 | 1.335868 |
| N5 | C9 | 1.435025 |
| N6 | C11 | 1.258317 |
| N6 | C15 | 1.384591 |
| N7 | C25 | 1.307808 |
| N8 | C25 | 1.348332 |
| N8 | C18 | 1.308589 |
| C9 | H26 | 1.090402 |
| C9 | H27 | 1.090767 |
| C9 | C11 | 1.515576 |
| C10 | H29 | 1.089494 |
| C10 | H28 | 1.092147 |
| C10 | C12 | 1.500717 |
| C12 | C14 | 1.390930 |
| C12 | C13 | 1.390016 |
| C13 | H30 | 1.082159 |
| C13 | C16 | 1.386524 |
| C14 | H31 | 1.083323 |
| C14 | C17 | 1.385924 |
| C15 | C20 | 1.395052 |
| C15 | C19 | 1.395317 |
| C16 | C21 | 1.384862 |
| C16 | H32 | 1.081624 |
| C17 | C21 | 1.386020 |
| C17 | H33 | 1.081461 |
| C18 | H34 | 1.078817 |
| C19 | C22 | 1.385390 |
| C20 | C23 | 1.381308 |
| C20 | H35 | 1.081578 |
| C22 | H36 | 1.081189 |
| C22 | C24 | 1.382871 |
| C23 | C24 | 1.385816 |
| C23 | H37 | 1.081005 |
| C25 | H38 | 1.078768 |
Solvation input
| CPCM Dielectric | -0.02572518Eh |
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 | -2653.54098457 | Eh |
| Nuclear Repulsion | 2791.70909763 | Eh |
| Electronic Energy | -5445.25008220 | Eh |
| One Electron Energy | -9199.45038247 | Eh |
| Two Electron Energy | 3754.20030026 | Eh |
| Potential Energy | -5300.77682681 | Eh |
| Kinetic Energy | 2647.23584224 | Eh |
| Virial Ratio | 2.00238178 | |
| Dispersion correction | -0.025722029 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.87711 | 7.01844 | -0.85867 |
| y | 12.58636 | -10.90111 | 1.68525 |
| z | -2.71389 | 3.91236 | 1.19847 |
| μ [Debye] | 5.69143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54098457 | Eh |
| Final Single Point Energy | -2653.5667066 | |
| CPCM Dielectric | -0.02572518 | Eh |
| Nuclear Repulsion | 2791.70909763 | Eh |
| Dispersion correction | -0.025722029 | Eh |
Report data
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