GENERAL INFO
| Title: | imibenconazole_cis_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208768 |
| 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 | 1.727817 |
| Cl2 | C21 | 1.732898 |
| Cl3 | C24 | 1.730499 |
| S4 | C10 | 1.818031 |
| S4 | C11 | 1.751507 |
| N5 | C9 | 1.438293 |
| N5 | C18 | 1.337229 |
| N5 | N7 | 1.334558 |
| N6 | C15 | 1.386225 |
| N6 | C11 | 1.258510 |
| N7 | C25 | 1.306986 |
| N8 | C25 | 1.349910 |
| N8 | C18 | 1.308640 |
| C9 | C11 | 1.517148 |
| C9 | H27 | 1.090730 |
| C9 | H26 | 1.090120 |
| C10 | C12 | 1.499980 |
| C10 | H29 | 1.091848 |
| C10 | H28 | 1.089076 |
| C12 | C13 | 1.391875 |
| C12 | C14 | 1.390171 |
| C13 | C16 | 1.385165 |
| C13 | H30 | 1.083484 |
| C14 | C17 | 1.387280 |
| C14 | H31 | 1.082010 |
| C15 | C19 | 1.394999 |
| C15 | C20 | 1.394595 |
| C16 | C21 | 1.386843 |
| C16 | H32 | 1.081678 |
| C17 | C21 | 1.384782 |
| C17 | H33 | 1.081769 |
| C18 | H34 | 1.079513 |
| C19 | C22 | 1.384707 |
| C20 | C23 | 1.381762 |
| C20 | H35 | 1.082222 |
| C22 | C24 | 1.383398 |
| C22 | H36 | 1.081295 |
| C23 | C24 | 1.386082 |
| C23 | H37 | 1.081326 |
| C25 | H38 | 1.078757 |
Solvation input
| CPCM Dielectric | -0.02544224Eh |
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 | -2653.53913889 | Eh |
| Nuclear Repulsion | 2787.50077817 | Eh |
| Electronic Energy | -5441.03991706 | Eh |
| One Electron Energy | -9190.76372084 | Eh |
| Two Electron Energy | 3749.72380378 | Eh |
| Potential Energy | -5300.75916222 | Eh |
| Kinetic Energy | 2647.22002333 | Eh |
| Virial Ratio | 2.00238708 | |
| Dispersion correction | -0.025750570 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.40983 | -8.88711 | 1.52272 |
| y | -10.93919 | 9.16089 | -1.77830 |
| z | 3.60753 | -4.02636 | -0.41883 |
| μ [Debye] | 6.04523 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53913889 | Eh |
| Final Single Point Energy | -2653.56488946 | |
| CPCM Dielectric | -0.02544224 | Eh |
| Nuclear Repulsion | 2787.50077817 | Eh |
| Dispersion correction | -0.025750570 | Eh |
Report data
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