GENERAL INFO
| Title: | imibenconazole_cis_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208785 |
| 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 | 1.730852 |
| Cl2 | C21 | 1.732585 |
| Cl3 | C24 | 1.730262 |
| S4 | C10 | 1.819107 |
| S4 | C11 | 1.749783 |
| N5 | C9 | 1.435274 |
| N5 | C18 | 1.336973 |
| N5 | N7 | 1.333779 |
| N6 | C15 | 1.389428 |
| N6 | C11 | 1.260899 |
| N7 | C25 | 1.308480 |
| N8 | C25 | 1.348533 |
| N8 | C18 | 1.308933 |
| C9 | C11 | 1.516650 |
| C9 | H27 | 1.091183 |
| C9 | H26 | 1.091171 |
| C10 | C12 | 1.497642 |
| C10 | H29 | 1.090542 |
| C10 | H28 | 1.089134 |
| C12 | C13 | 1.393011 |
| C12 | C14 | 1.389564 |
| C13 | C16 | 1.384189 |
| C13 | H30 | 1.082887 |
| C14 | C17 | 1.387858 |
| C14 | H31 | 1.082927 |
| C15 | C19 | 1.396288 |
| C15 | C20 | 1.394000 |
| C16 | C21 | 1.387498 |
| C16 | H32 | 1.081332 |
| C17 | C21 | 1.383625 |
| C17 | H33 | 1.081393 |
| C18 | H34 | 1.079237 |
| C19 | C22 | 1.385418 |
| C20 | C23 | 1.381829 |
| C20 | H35 | 1.081664 |
| C22 | C24 | 1.383176 |
| C22 | H36 | 1.081296 |
| C23 | C24 | 1.385858 |
| C23 | H37 | 1.081118 |
| C25 | H38 | 1.078925 |
Solvation input
| CPCM Dielectric | -0.02633464Eh |
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 | -2653.54219314 | Eh |
| Nuclear Repulsion | 2688.11921421 | Eh |
| Electronic Energy | -5341.66140735 | Eh |
| One Electron Energy | -8991.89651642 | Eh |
| Two Electron Energy | 3650.23510908 | Eh |
| Potential Energy | -5300.75603198 | Eh |
| Kinetic Energy | 2647.21383884 | Eh |
| Virial Ratio | 2.00239057 | |
| Dispersion correction | -0.023725204 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.43107 | -5.89358 | 0.53749 |
| y | -8.59724 | 7.98496 | -0.61228 |
| z | 0.92154 | 0.71946 | 1.64100 |
| μ [Debye] | 4.65688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54219314 | Eh |
| Final Single Point Energy | -2653.56591834 | |
| CPCM Dielectric | -0.02633464 | Eh |
| Nuclear Repulsion | 2688.11921421 | Eh |
| Dispersion correction | -0.023725204 | Eh |
Report data
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