GENERAL INFO
| Title: | imibenconazole_cis_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208830 |
| 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 | 1.729302 |
| Cl2 | C21 | 1.733378 |
| Cl3 | C24 | 1.730007 |
| S4 | C10 | 1.817347 |
| S4 | C11 | 1.751046 |
| N5 | C9 | 1.438271 |
| N5 | C18 | 1.337570 |
| N5 | N7 | 1.335408 |
| N6 | C15 | 1.388906 |
| N6 | C11 | 1.260875 |
| N7 | C25 | 1.307232 |
| N8 | C25 | 1.349120 |
| N8 | C18 | 1.308550 |
| C9 | C11 | 1.513781 |
| C9 | H27 | 1.090777 |
| C9 | H26 | 1.089068 |
| C10 | C12 | 1.499985 |
| C10 | H28 | 1.092087 |
| C10 | H29 | 1.089118 |
| C12 | C14 | 1.392044 |
| C12 | C13 | 1.390160 |
| C13 | C16 | 1.387065 |
| C13 | H30 | 1.082016 |
| C14 | C17 | 1.385471 |
| C14 | H31 | 1.083456 |
| C15 | C19 | 1.395086 |
| C15 | C20 | 1.393528 |
| C16 | C21 | 1.384741 |
| C16 | H32 | 1.081686 |
| C17 | C21 | 1.386800 |
| C17 | H33 | 1.081654 |
| C18 | H34 | 1.079234 |
| C19 | C22 | 1.385362 |
| C20 | C23 | 1.382970 |
| C20 | H35 | 1.082200 |
| C22 | C24 | 1.384426 |
| C22 | H36 | 1.081387 |
| C23 | C24 | 1.386233 |
| C23 | H37 | 1.081154 |
| C25 | H38 | 1.078766 |
Solvation input
| CPCM Dielectric | -0.02563743Eh |
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 | -2653.54266212 | Eh |
| Nuclear Repulsion | 2688.07142667 | Eh |
| Electronic Energy | -5341.61408879 | Eh |
| One Electron Energy | -8991.10362127 | Eh |
| Two Electron Energy | 3649.48953248 | Eh |
| Potential Energy | -5300.76040469 | Eh |
| Kinetic Energy | 2647.21774257 | Eh |
| Virial Ratio | 2.00238927 | |
| Dispersion correction | -0.022302995 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.56712 | -5.19453 | 0.37259 |
| y | -15.48022 | 15.98526 | 0.50504 |
| z | 1.98248 | -2.05083 | -0.06835 |
| μ [Debye] | 1.60469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54266212 | Eh |
| Final Single Point Energy | -2653.56496512 | |
| CPCM Dielectric | -0.02563743 | Eh |
| Nuclear Repulsion | 2688.07142667 | Eh |
| Dispersion correction | -0.022302995 | Eh |
Report data
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