GENERAL INFO
| Title: | imibenconazole_cis_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208779 |
| 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 | 1.729874 |
| Cl2 | C21 | 1.733605 |
| Cl3 | C24 | 1.730182 |
| S4 | C10 | 1.810068 |
| S4 | C11 | 1.762637 |
| N5 | C9 | 1.430907 |
| N5 | N7 | 1.334300 |
| N5 | C18 | 1.334228 |
| N6 | C15 | 1.382165 |
| N6 | C11 | 1.253610 |
| N7 | C25 | 1.306903 |
| N8 | C25 | 1.348278 |
| N8 | C18 | 1.309671 |
| C9 | C11 | 1.519877 |
| C9 | H27 | 1.090728 |
| C9 | H26 | 1.090256 |
| C10 | C12 | 1.503488 |
| C10 | H28 | 1.094042 |
| C10 | H29 | 1.088801 |
| C12 | C14 | 1.390971 |
| C12 | C13 | 1.389312 |
| C13 | C16 | 1.386141 |
| C13 | H30 | 1.082614 |
| C14 | C17 | 1.385301 |
| C14 | H31 | 1.083116 |
| C15 | C20 | 1.394569 |
| C15 | C19 | 1.393361 |
| C16 | C21 | 1.384742 |
| C16 | H32 | 1.081653 |
| C17 | C21 | 1.384791 |
| C17 | H33 | 1.081338 |
| C18 | H34 | 1.078633 |
| C19 | C22 | 1.385242 |
| C20 | C23 | 1.381486 |
| C20 | H35 | 1.081645 |
| C22 | C24 | 1.383111 |
| C22 | H36 | 1.081223 |
| C23 | C24 | 1.385515 |
| C23 | H37 | 1.080924 |
| C25 | H38 | 1.079011 |
Solvation input
| CPCM Dielectric | -0.02749724Eh |
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 | -2653.53753017 | Eh |
| Nuclear Repulsion | 2807.92626064 | Eh |
| Electronic Energy | -5461.46379081 | Eh |
| One Electron Energy | -9231.14558051 | Eh |
| Two Electron Energy | 3769.68178970 | Eh |
| Potential Energy | -5300.76780398 | Eh |
| Kinetic Energy | 2647.23027381 | Eh |
| Virial Ratio | 2.00238259 | |
| Dispersion correction | -0.027119762 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.71364 | 3.53788 | 1.82424 |
| y | -18.04100 | 16.86909 | -1.17191 |
| z | -0.85951 | 2.00671 | 1.14720 |
| μ [Debye] | 6.23506 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53753017 | Eh |
| Final Single Point Energy | -2653.56464993 | |
| CPCM Dielectric | -0.02749724 | Eh |
| Nuclear Repulsion | 2807.92626064 | Eh |
| Dispersion correction | -0.027119762 | Eh |
Report data
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