GENERAL INFO
| Title: | imibenconazole_cis_CONF169_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208808 |
| 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 | 1.725401 |
| Cl2 | C21 | 1.733971 |
| Cl3 | C24 | 1.730191 |
| S4 | C10 | 1.815739 |
| S4 | C11 | 1.753566 |
| N5 | C9 | 1.437940 |
| N5 | C18 | 1.336442 |
| N5 | N7 | 1.334251 |
| N6 | C15 | 1.383096 |
| N6 | C11 | 1.261777 |
| N7 | C25 | 1.306943 |
| N8 | C25 | 1.348346 |
| N8 | C18 | 1.309245 |
| C9 | C11 | 1.513677 |
| C9 | H27 | 1.090395 |
| C9 | H26 | 1.089791 |
| C10 | C12 | 1.499609 |
| C10 | H28 | 1.092177 |
| C10 | H29 | 1.089229 |
| C12 | C13 | 1.391835 |
| C12 | C14 | 1.390058 |
| C13 | C16 | 1.386294 |
| C13 | H30 | 1.083427 |
| C14 | C17 | 1.387115 |
| C14 | H31 | 1.082412 |
| C15 | C19 | 1.397232 |
| C15 | C20 | 1.394896 |
| C16 | C21 | 1.386626 |
| C16 | H32 | 1.081906 |
| C17 | C21 | 1.385145 |
| C17 | H33 | 1.081649 |
| C18 | H34 | 1.078875 |
| C19 | C22 | 1.383695 |
| C20 | C23 | 1.384115 |
| C20 | H35 | 1.082723 |
| C22 | C24 | 1.386032 |
| C22 | H36 | 1.081318 |
| C23 | C24 | 1.384770 |
| C23 | H37 | 1.081262 |
| C25 | H38 | 1.079016 |
Solvation input
| CPCM Dielectric | -0.02985358Eh |
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 | -2653.54417218 | Eh |
| Nuclear Repulsion | 2682.96395759 | Eh |
| Electronic Energy | -5336.50812977 | Eh |
| One Electron Energy | -8981.31753850 | Eh |
| Two Electron Energy | 3644.80940873 | Eh |
| Potential Energy | -5300.76158131 | Eh |
| Kinetic Energy | 2647.21740913 | Eh |
| Virial Ratio | 2.00238997 | |
| Dispersion correction | -0.021588082 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.20291 | -0.87696 | 0.32595 |
| y | -19.38250 | 19.21933 | -0.16317 |
| z | -3.15972 | 2.05986 | -1.09986 |
| μ [Debye] | 2.94515 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54417218 | Eh |
| Final Single Point Energy | -2653.56576026 | |
| CPCM Dielectric | -0.02985358 | Eh |
| Nuclear Repulsion | 2682.96395759 | Eh |
| Dispersion correction | -0.021588082 | Eh |
Report data
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