GENERAL INFO
| Title: | imibenconazole_cis_CONF152_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436988 |
| 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 | 1.725261 |
| Cl2 | C21 | 1.733649 |
| Cl3 | C24 | 1.730038 |
| S4 | C11 | 1.750667 |
| S4 | C10 | 1.817684 |
| N5 | N7 | 1.335456 |
| N5 | C18 | 1.337612 |
| N5 | C9 | 1.438852 |
| N6 | C11 | 1.261897 |
| N6 | C15 | 1.386059 |
| N7 | C25 | 1.306795 |
| N8 | C18 | 1.308252 |
| N8 | C25 | 1.349132 |
| C9 | H27 | 1.090033 |
| C9 | H26 | 1.090018 |
| C9 | C11 | 1.515626 |
| C10 | C12 | 1.499690 |
| C10 | H29 | 1.092037 |
| C10 | H28 | 1.089019 |
| C12 | C13 | 1.391987 |
| C12 | C14 | 1.389977 |
| C13 | H30 | 1.083437 |
| C13 | C16 | 1.385447 |
| C14 | C17 | 1.386820 |
| C14 | H31 | 1.081945 |
| C15 | C20 | 1.394496 |
| C15 | C19 | 1.395531 |
| C16 | H32 | 1.081659 |
| C16 | C21 | 1.386695 |
| C17 | C21 | 1.384589 |
| C17 | H33 | 1.081622 |
| C18 | H34 | 1.079186 |
| C19 | C22 | 1.384528 |
| C20 | H35 | 1.082562 |
| C20 | C23 | 1.383494 |
| C22 | H36 | 1.081365 |
| C22 | C24 | 1.385554 |
| C23 | H37 | 1.081179 |
| C23 | C24 | 1.385372 |
| C25 | H38 | 1.078751 |
Solvation input
| CPCM Dielectric | -0.02696268Eh |
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 | -2653.54270540 | Eh |
| Nuclear Repulsion | 2684.14063285 | Eh |
| Electronic Energy | -5337.68333825 | Eh |
| One Electron Energy | -8983.32339267 | Eh |
| Two Electron Energy | 3645.64005441 | Eh |
| Potential Energy | -5300.76709207 | Eh |
| Kinetic Energy | 2647.22438667 | Eh |
| Virial Ratio | 2.00238677 | |
| Dispersion correction | -0.021815060 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.93754 | -2.85543 | 0.08211 |
| y | -16.88723 | 17.12649 | 0.23927 |
| z | 6.96554 | -7.10577 | -0.14024 |
| μ [Debye] | 0.73518 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5427054 | Eh |
| Final Single Point Energy | -2653.56452046 | |
| CPCM Dielectric | -0.02696268 | Eh |
| Nuclear Repulsion | 2684.14063285 | Eh |
| Dispersion correction | -0.021815060 | Eh |
Report data
This HTML file
