GENERAL INFO
| Title: | imibenconazole_trans_CONF100_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436768 |
| 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 | 1.726081 |
| Cl2 | C21 | 1.732033 |
| Cl3 | C24 | 1.730909 |
| S4 | C11 | 1.747091 |
| S4 | C10 | 1.820889 |
| N5 | N7 | 1.336625 |
| N5 | C18 | 1.335965 |
| N5 | C9 | 1.438895 |
| N6 | C11 | 1.264717 |
| N6 | C15 | 1.390736 |
| N7 | C25 | 1.306113 |
| N8 | C25 | 1.348978 |
| N8 | C18 | 1.308848 |
| C9 | H27 | 1.089680 |
| C9 | H26 | 1.091131 |
| C9 | C11 | 1.517780 |
| C10 | H29 | 1.088640 |
| C10 | H28 | 1.089135 |
| C10 | C12 | 1.497501 |
| C12 | C14 | 1.391877 |
| C12 | C13 | 1.390750 |
| C13 | H30 | 1.082844 |
| C13 | C16 | 1.386789 |
| C14 | H31 | 1.082954 |
| C14 | C17 | 1.385442 |
| C15 | C19 | 1.394563 |
| C15 | C20 | 1.392637 |
| C16 | H32 | 1.081249 |
| C16 | C21 | 1.385635 |
| C17 | C21 | 1.386599 |
| C17 | H33 | 1.081328 |
| C18 | H34 | 1.078399 |
| C19 | C22 | 1.384101 |
| C20 | C23 | 1.383127 |
| C20 | H35 | 1.082196 |
| C22 | H36 | 1.081112 |
| C22 | C24 | 1.384561 |
| C23 | H37 | 1.081016 |
| C23 | C24 | 1.384660 |
| C25 | H38 | 1.078378 |
Solvation input
| CPCM Dielectric | -0.03215566Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| 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 | -2653.53089530 | Eh |
| Nuclear Repulsion | 2629.64600166 | Eh |
| Electronic Energy | -5283.17689696 | Eh |
| One Electron Energy | -8874.91616190 | Eh |
| Two Electron Energy | 3591.73926494 | Eh |
| Potential Energy | -5300.75241007 | Eh |
| Kinetic Energy | 2647.22151477 | Eh |
| Virial Ratio | 2.00238340 | |
| Dispersion correction | -0.022862540 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.87708 | 3.51643 | -1.36065 |
| y | 2.31138 | -2.46897 | -0.15759 |
| z | 8.53436 | -7.44039 | 1.09398 |
| μ [Debye] | 4.45575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5308953 | Eh |
| Final Single Point Energy | -2653.55375784 | |
| CPCM Dielectric | -0.03215566 | Eh |
| Nuclear Repulsion | 2629.64600166 | Eh |
| Dispersion correction | -0.022862540 | Eh |
Report data
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