GENERAL INFO
| Title: | imibenconazole_cis_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208799 |
| 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 | 1.727936 |
| Cl2 | C21 | 1.733689 |
| Cl3 | C24 | 1.730478 |
| S4 | C10 | 1.818677 |
| S4 | C11 | 1.751010 |
| N5 | C9 | 1.436203 |
| N5 | C18 | 1.337215 |
| N5 | N7 | 1.334915 |
| N6 | C15 | 1.386460 |
| N6 | C11 | 1.260420 |
| N7 | C25 | 1.306803 |
| N8 | C25 | 1.348948 |
| N8 | C18 | 1.308600 |
| C9 | C11 | 1.512006 |
| C9 | H26 | 1.090926 |
| C9 | H27 | 1.090202 |
| C10 | C12 | 1.500074 |
| C10 | H29 | 1.092124 |
| C10 | H28 | 1.089072 |
| C12 | C13 | 1.391013 |
| C12 | C14 | 1.389909 |
| C13 | C16 | 1.385278 |
| C13 | H30 | 1.083382 |
| C14 | C17 | 1.386123 |
| C14 | H31 | 1.082194 |
| C15 | C19 | 1.397398 |
| C15 | C20 | 1.394192 |
| C16 | C21 | 1.386041 |
| C16 | H32 | 1.081660 |
| C17 | C21 | 1.384095 |
| C17 | H33 | 1.081635 |
| C18 | H34 | 1.078860 |
| C19 | C22 | 1.385958 |
| C20 | C23 | 1.382538 |
| C20 | H35 | 1.082051 |
| C22 | C24 | 1.383943 |
| C22 | H36 | 1.081391 |
| C23 | C24 | 1.386188 |
| C23 | H37 | 1.081190 |
| C25 | H38 | 1.078879 |
Solvation input
| CPCM Dielectric | -0.02672582Eh |
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 | -2653.54304742 | Eh |
| Nuclear Repulsion | 2752.29972436 | Eh |
| Electronic Energy | -5405.84277178 | Eh |
| One Electron Energy | -9120.17538368 | Eh |
| Two Electron Energy | 3714.33261190 | Eh |
| Potential Energy | -5300.77499134 | Eh |
| Kinetic Energy | 2647.23194392 | Eh |
| Virial Ratio | 2.00238404 | |
| Dispersion correction | -0.023656924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.40517 | 2.50811 | 0.10294 |
| y | -20.77361 | 20.63895 | -0.13465 |
| z | -3.75129 | 3.41812 | -0.33317 |
| μ [Debye] | 0.95013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54304742 | Eh |
| Final Single Point Energy | -2653.56670434 | |
| CPCM Dielectric | -0.02672582 | Eh |
| Nuclear Repulsion | 2752.29972436 | Eh |
| Dispersion correction | -0.023656924 | Eh |
Report data
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