GENERAL INFO
| Title: | imibenconazole_cis_CONF112_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208839 |
| 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 | 1.729292 |
| Cl2 | C21 | 1.733544 |
| Cl3 | C24 | 1.729560 |
| S4 | C10 | 1.816229 |
| S4 | C11 | 1.749422 |
| N5 | C9 | 1.435465 |
| N5 | C18 | 1.337123 |
| N5 | N7 | 1.333504 |
| N6 | C15 | 1.386772 |
| N6 | C11 | 1.260766 |
| N7 | C25 | 1.306797 |
| N8 | C25 | 1.349251 |
| N8 | C18 | 1.308825 |
| C9 | C11 | 1.514009 |
| C9 | H27 | 1.090847 |
| C9 | H26 | 1.090270 |
| C10 | C12 | 1.501004 |
| C10 | H29 | 1.092378 |
| C10 | H28 | 1.089100 |
| C12 | C14 | 1.390859 |
| C12 | C13 | 1.390112 |
| C13 | C16 | 1.386481 |
| C13 | H30 | 1.082624 |
| C14 | C17 | 1.385777 |
| C14 | H31 | 1.082957 |
| C15 | C19 | 1.395362 |
| C15 | C20 | 1.395099 |
| C16 | C21 | 1.385199 |
| C16 | H32 | 1.081682 |
| C17 | C21 | 1.386351 |
| C17 | H33 | 1.081671 |
| C18 | H34 | 1.079028 |
| C19 | C22 | 1.385740 |
| C20 | C23 | 1.382263 |
| C20 | H35 | 1.082384 |
| C22 | C24 | 1.383803 |
| C22 | H36 | 1.081283 |
| C23 | C24 | 1.386724 |
| C23 | H37 | 1.081245 |
| C25 | H38 | 1.078875 |
Solvation input
| CPCM Dielectric | -0.02602412Eh |
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 | -2653.54293713 | Eh |
| Nuclear Repulsion | 2719.26098196 | Eh |
| Electronic Energy | -5372.80391910 | Eh |
| One Electron Energy | -9054.08070618 | Eh |
| Two Electron Energy | 3681.27678708 | Eh |
| Potential Energy | -5300.76882533 | Eh |
| Kinetic Energy | 2647.22588820 | Eh |
| Virial Ratio | 2.00238629 | |
| Dispersion correction | -0.022804820 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.52958 | -6.84458 | -0.31500 |
| y | -15.81868 | 15.19333 | -0.62535 |
| z | 4.67910 | -5.86217 | -1.18307 |
| μ [Debye] | 3.49434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54293713 | Eh |
| Final Single Point Energy | -2653.56574195 | |
| CPCM Dielectric | -0.02602412 | Eh |
| Nuclear Repulsion | 2719.26098196 | Eh |
| Dispersion correction | -0.022804820 | Eh |
Report data
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