GENERAL INFO
| Title: | imibenconazole_trans_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208609 |
| 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 | 1.727011 |
| Cl2 | C21 | 1.733316 |
| Cl3 | C24 | 1.730501 |
| S4 | C10 | 1.817747 |
| S4 | C11 | 1.752042 |
| N5 | C9 | 1.436431 |
| N5 | C18 | 1.337694 |
| N5 | N7 | 1.334819 |
| N6 | C15 | 1.388667 |
| N6 | C11 | 1.259909 |
| N7 | C25 | 1.306556 |
| N8 | C25 | 1.349659 |
| N8 | C18 | 1.308557 |
| C9 | C11 | 1.512329 |
| C9 | H27 | 1.091304 |
| C9 | H26 | 1.088917 |
| C10 | C12 | 1.499261 |
| C10 | H28 | 1.091916 |
| C10 | H29 | 1.089043 |
| C12 | C13 | 1.391991 |
| C12 | C14 | 1.390339 |
| C13 | C16 | 1.385439 |
| C13 | H30 | 1.083466 |
| C14 | C17 | 1.387191 |
| C14 | H31 | 1.081939 |
| C15 | C19 | 1.395935 |
| C15 | C20 | 1.393938 |
| C16 | C21 | 1.386887 |
| C16 | H32 | 1.081616 |
| C17 | C21 | 1.384804 |
| C17 | H33 | 1.081676 |
| C18 | H34 | 1.078958 |
| C19 | C22 | 1.385492 |
| C20 | C23 | 1.383222 |
| C20 | H35 | 1.082287 |
| C22 | C24 | 1.384253 |
| C22 | H36 | 1.081238 |
| C23 | C24 | 1.386025 |
| C23 | H37 | 1.081337 |
| C25 | H38 | 1.078989 |
Solvation input
| CPCM Dielectric | -0.02822398Eh |
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 | -2653.54319574 | Eh |
| Nuclear Repulsion | 2690.40526290 | Eh |
| Electronic Energy | -5343.94845864 | Eh |
| One Electron Energy | -8996.19634849 | Eh |
| Two Electron Energy | 3652.24788985 | Eh |
| Potential Energy | -5300.76497383 | Eh |
| Kinetic Energy | 2647.22177809 | Eh |
| Virial Ratio | 2.00238794 | |
| Dispersion correction | -0.022224179 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.03991 | 6.14231 | -0.89760 |
| y | 15.60954 | -15.55728 | 0.05225 |
| z | 2.50596 | -3.26630 | -0.76034 |
| μ [Debye] | 2.99300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54319574 | Eh |
| Final Single Point Energy | -2653.56541992 | |
| CPCM Dielectric | -0.02822398 | Eh |
| Nuclear Repulsion | 2690.4052629 | Eh |
| Dispersion correction | -0.022224179 | Eh |
Report data
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