GENERAL INFO
| Title: | imibenconazole_trans_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208615 |
| 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 | 1.723774 |
| Cl2 | C21 | 1.732785 |
| Cl3 | C24 | 1.729855 |
| S4 | C10 | 1.813105 |
| S4 | C11 | 1.750774 |
| N5 | C9 | 1.437649 |
| N5 | C18 | 1.336478 |
| N5 | N7 | 1.334307 |
| N6 | C15 | 1.388418 |
| N6 | C11 | 1.261638 |
| N7 | C25 | 1.307798 |
| N8 | C25 | 1.349111 |
| N8 | C18 | 1.309216 |
| C9 | C11 | 1.519920 |
| C9 | H27 | 1.090907 |
| C9 | H26 | 1.089616 |
| C10 | C12 | 1.502077 |
| C10 | H28 | 1.091779 |
| C10 | H29 | 1.089534 |
| C12 | C13 | 1.393047 |
| C12 | C14 | 1.390426 |
| C13 | C16 | 1.384908 |
| C13 | H30 | 1.083007 |
| C14 | C17 | 1.387822 |
| C14 | H31 | 1.083218 |
| C15 | C19 | 1.395906 |
| C15 | C20 | 1.394157 |
| C16 | C21 | 1.387010 |
| C16 | H32 | 1.081658 |
| C17 | C21 | 1.383981 |
| C17 | H33 | 1.081625 |
| C18 | H34 | 1.078736 |
| C19 | C22 | 1.384143 |
| C20 | C23 | 1.383577 |
| C20 | H35 | 1.082683 |
| C22 | C24 | 1.384731 |
| C22 | H36 | 1.081279 |
| C23 | C24 | 1.384953 |
| C23 | H37 | 1.081293 |
| C25 | H38 | 1.078755 |
Solvation input
| CPCM Dielectric | -0.02971545Eh |
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 | -2653.54019212 | Eh |
| Nuclear Repulsion | 2741.60663842 | Eh |
| Electronic Energy | -5395.14683054 | Eh |
| One Electron Energy | -9099.53199771 | Eh |
| Two Electron Energy | 3704.38516717 | Eh |
| Potential Energy | -5300.75243522 | Eh |
| Kinetic Energy | 2647.21224310 | Eh |
| Virial Ratio | 2.00239042 | |
| Dispersion correction | -0.024825553 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.54151 | 2.03455 | 0.49305 |
| y | 16.27841 | -14.04201 | 2.23640 |
| z | -7.27753 | 5.19430 | -2.08323 |
| μ [Debye] | 7.86908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54019212 | Eh |
| Final Single Point Energy | -2653.56501768 | |
| CPCM Dielectric | -0.02971545 | Eh |
| Nuclear Repulsion | 2741.60663842 | Eh |
| Dispersion correction | -0.024825553 | Eh |
Report data
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