GENERAL INFO
| Title: | imibenconazole_cis_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208790 |
| 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 | 1.727549 |
| Cl2 | C21 | 1.734008 |
| Cl3 | C24 | 1.730434 |
| S4 | C10 | 1.818220 |
| S4 | C11 | 1.750157 |
| N5 | C9 | 1.438385 |
| N5 | C18 | 1.337468 |
| N5 | N7 | 1.335747 |
| N6 | C15 | 1.386735 |
| N6 | C11 | 1.261204 |
| N7 | C25 | 1.306751 |
| N8 | C25 | 1.349112 |
| N8 | C18 | 1.308604 |
| C9 | C11 | 1.513117 |
| C9 | H26 | 1.090437 |
| C9 | H27 | 1.090013 |
| C10 | C12 | 1.500152 |
| C10 | H29 | 1.092427 |
| C10 | H28 | 1.089593 |
| C12 | C13 | 1.391084 |
| C12 | C14 | 1.389835 |
| C13 | C16 | 1.385600 |
| C13 | H30 | 1.083366 |
| C14 | C17 | 1.386070 |
| C14 | H31 | 1.082124 |
| C15 | C19 | 1.397591 |
| C15 | C20 | 1.394291 |
| C16 | C21 | 1.385850 |
| C16 | H32 | 1.081812 |
| C17 | C21 | 1.384111 |
| C17 | H33 | 1.081632 |
| C18 | H34 | 1.079218 |
| C19 | C22 | 1.385780 |
| C20 | C23 | 1.382918 |
| C20 | H35 | 1.082111 |
| C22 | C24 | 1.383901 |
| C22 | H36 | 1.081287 |
| C23 | C24 | 1.385968 |
| C23 | H37 | 1.081131 |
| C25 | H38 | 1.078937 |
Solvation input
| CPCM Dielectric | -0.02769068Eh |
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 | -2653.54192623 | Eh |
| Nuclear Repulsion | 2749.16299696 | Eh |
| Electronic Energy | -5402.70492318 | Eh |
| One Electron Energy | -9113.90792512 | Eh |
| Two Electron Energy | 3711.20300194 | Eh |
| Potential Energy | -5300.76734200 | Eh |
| Kinetic Energy | 2647.22541578 | Eh |
| Virial Ratio | 2.00238609 | |
| Dispersion correction | -0.023599722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.38203 | 2.84146 | -0.54058 |
| y | -20.67841 | 20.52331 | -0.15510 |
| z | -5.61003 | 4.21215 | -1.39787 |
| μ [Debye] | 3.82988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54192623 | Eh |
| Final Single Point Energy | -2653.56552595 | |
| CPCM Dielectric | -0.02769068 | Eh |
| Nuclear Repulsion | 2749.16299696 | Eh |
| Dispersion correction | -0.023599722 | Eh |
Report data
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