GENERAL INFO
| Title: | imibenconazole_cis_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208732 |
| 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 | 1.725967 |
| Cl2 | C21 | 1.733657 |
| Cl3 | C24 | 1.731175 |
| S4 | C10 | 1.817768 |
| S4 | C11 | 1.750001 |
| N5 | C9 | 1.437773 |
| N5 | N7 | 1.335571 |
| N5 | C18 | 1.335249 |
| N6 | C15 | 1.386405 |
| N6 | C11 | 1.261646 |
| N7 | C25 | 1.306208 |
| N8 | C25 | 1.348575 |
| N8 | C18 | 1.308663 |
| C9 | C11 | 1.513739 |
| C9 | H26 | 1.091398 |
| C9 | H27 | 1.090018 |
| C10 | C12 | 1.499185 |
| C10 | H29 | 1.091643 |
| C10 | H28 | 1.088499 |
| C12 | C14 | 1.391110 |
| C12 | C13 | 1.389693 |
| C13 | C16 | 1.386334 |
| C13 | H30 | 1.081895 |
| C14 | C17 | 1.385100 |
| C14 | H31 | 1.083104 |
| C15 | C19 | 1.397651 |
| C15 | C20 | 1.393609 |
| C16 | C21 | 1.383735 |
| C16 | H32 | 1.081290 |
| C17 | C21 | 1.386094 |
| C17 | H33 | 1.081387 |
| C18 | H34 | 1.078953 |
| C19 | C22 | 1.384689 |
| C20 | C23 | 1.382326 |
| C20 | H35 | 1.081776 |
| C22 | C24 | 1.383127 |
| C22 | H36 | 1.081062 |
| C23 | C24 | 1.385429 |
| C23 | H37 | 1.080879 |
| C25 | H38 | 1.078323 |
Solvation input
| CPCM Dielectric | -0.03064815Eh |
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 | -2653.52809170 | Eh |
| Nuclear Repulsion | 2855.36058027 | Eh |
| Electronic Energy | -5508.88867197 | Eh |
| One Electron Energy | -9327.07062330 | Eh |
| Two Electron Energy | 3818.18195133 | Eh |
| Potential Energy | -5300.78450977 | Eh |
| Kinetic Energy | 2647.25641808 | Eh |
| Virial Ratio | 2.00236912 | |
| Dispersion correction | -0.027567118 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.64884 | 0.39695 | 1.04579 |
| y | -19.28792 | 16.81428 | -2.47364 |
| z | -7.20445 | 6.35873 | -0.84572 |
| μ [Debye] | 7.15678 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5280917 | Eh |
| Final Single Point Energy | -2653.55565882 | |
| CPCM Dielectric | -0.03064815 | Eh |
| Nuclear Repulsion | 2855.36058027 | Eh |
| Dispersion correction | -0.027567118 | Eh |
Report data
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