GENERAL INFO
| Title: | imibenconazole_cis_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208847 |
| 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 | 1.728015 |
| Cl2 | C21 | 1.733868 |
| Cl3 | C24 | 1.731612 |
| S4 | C10 | 1.818221 |
| S4 | C11 | 1.752328 |
| N5 | C9 | 1.434372 |
| N5 | C18 | 1.336005 |
| N5 | N7 | 1.334056 |
| N6 | C15 | 1.383806 |
| N6 | C11 | 1.258206 |
| N7 | C25 | 1.307872 |
| N8 | C25 | 1.348489 |
| N8 | C18 | 1.308795 |
| C9 | C11 | 1.512627 |
| C9 | H26 | 1.091544 |
| C9 | H27 | 1.091037 |
| C10 | C12 | 1.499755 |
| C10 | H29 | 1.092451 |
| C10 | H28 | 1.089480 |
| C12 | C14 | 1.391098 |
| C12 | C13 | 1.389814 |
| C13 | C16 | 1.386188 |
| C13 | H30 | 1.082249 |
| C14 | C17 | 1.385314 |
| C14 | H31 | 1.083312 |
| C15 | C19 | 1.397707 |
| C15 | C20 | 1.394696 |
| C16 | C21 | 1.383865 |
| C16 | H32 | 1.081512 |
| C17 | C21 | 1.385847 |
| C17 | H33 | 1.081635 |
| C18 | H34 | 1.078879 |
| C19 | C22 | 1.385508 |
| C20 | C23 | 1.381829 |
| C20 | H35 | 1.081715 |
| C22 | C24 | 1.382983 |
| C22 | H36 | 1.081273 |
| C23 | C24 | 1.385656 |
| C23 | H37 | 1.081125 |
| C25 | H38 | 1.078840 |
Solvation input
| CPCM Dielectric | -0.02598340Eh |
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 | -2653.54049718 | Eh |
| Nuclear Repulsion | 2852.04733100 | Eh |
| Electronic Energy | -5505.58782818 | Eh |
| One Electron Energy | -9320.20207860 | Eh |
| Two Electron Energy | 3814.61425042 | Eh |
| Potential Energy | -5300.77611394 | Eh |
| Kinetic Energy | 2647.23561676 | Eh |
| Virial Ratio | 2.00238168 | |
| Dispersion correction | -0.027457543 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.84064 | 0.25534 | 1.09599 |
| y | -18.43174 | 16.79525 | -1.63650 |
| z | -6.36270 | 6.26482 | -0.09788 |
| μ [Debye] | 5.01249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54049718 | Eh |
| Final Single Point Energy | -2653.56795472 | |
| CPCM Dielectric | -0.0259834 | Eh |
| Nuclear Repulsion | 2852.047331 | Eh |
| Dispersion correction | -0.027457543 | Eh |
Report data
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