GENERAL INFO
| Title: | imibenconazole_trans_CONF103_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436833 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.723530 |
| Cl2 | C21 | 1.732751 |
| Cl3 | C24 | 1.729430 |
| S4 | C11 | 1.749307 |
| S4 | C10 | 1.810124 |
| N5 | N7 | 1.334345 |
| N5 | C18 | 1.336433 |
| N5 | C9 | 1.438318 |
| N6 | C11 | 1.262135 |
| N6 | C15 | 1.389242 |
| N7 | C25 | 1.307769 |
| N8 | C18 | 1.309386 |
| N8 | C25 | 1.349082 |
| C9 | H26 | 1.089363 |
| C9 | C11 | 1.520614 |
| C9 | H27 | 1.090869 |
| C10 | H28 | 1.091558 |
| C10 | H29 | 1.089695 |
| C10 | C12 | 1.504186 |
| C12 | C13 | 1.392148 |
| C12 | C14 | 1.391584 |
| C13 | H30 | 1.082735 |
| C13 | C16 | 1.385816 |
| C14 | C17 | 1.387050 |
| C14 | H31 | 1.083309 |
| C15 | C20 | 1.393913 |
| C15 | C19 | 1.396188 |
| C16 | H32 | 1.081705 |
| C16 | C21 | 1.385973 |
| C17 | H33 | 1.081638 |
| C17 | C21 | 1.384683 |
| C18 | H34 | 1.078725 |
| C19 | C22 | 1.384088 |
| C20 | H35 | 1.082636 |
| C20 | C23 | 1.383605 |
| C22 | H36 | 1.081325 |
| C22 | C24 | 1.384909 |
| C23 | H37 | 1.081291 |
| C23 | C24 | 1.385090 |
| C25 | H38 | 1.078719 |
Solvation input
| CPCM Dielectric | -0.02935634Eh |
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 | -2653.53971784 | Eh |
| Nuclear Repulsion | 2757.38046812 | Eh |
| Electronic Energy | -5410.92018596 | Eh |
| One Electron Energy | -9131.12079734 | Eh |
| Two Electron Energy | 3720.20061138 | Eh |
| Potential Energy | -5300.75294471 | Eh |
| Kinetic Energy | 2647.21322687 | Eh |
| Virial Ratio | 2.00238987 | |
| Dispersion correction | -0.025173297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.47193 | 2.08101 | 0.60909 |
| y | 16.70600 | -14.44110 | 2.26490 |
| z | -6.93495 | 4.89016 | -2.04479 |
| μ [Debye] | 7.90901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53971784 | Eh |
| Final Single Point Energy | -2653.56489114 | |
| CPCM Dielectric | -0.02935634 | Eh |
| Nuclear Repulsion | 2757.38046812 | Eh |
| Dispersion correction | -0.025173297 | Eh |
Report data
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