GENERAL INFO
| Title: | imibenconazole_trans_CONF32_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436752 |
| 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 | 1.728826 |
| Cl2 | C21 | 1.733249 |
| Cl3 | C24 | 1.729872 |
| S4 | C11 | 1.756114 |
| S4 | C10 | 1.822330 |
| N5 | N7 | 1.336777 |
| N5 | C18 | 1.335134 |
| N5 | C9 | 1.441500 |
| N6 | C11 | 1.262181 |
| N6 | C15 | 1.392960 |
| N7 | C25 | 1.305986 |
| N8 | C18 | 1.309650 |
| N8 | C25 | 1.348952 |
| C9 | H26 | 1.090116 |
| C9 | H27 | 1.088158 |
| C9 | C11 | 1.514830 |
| C10 | C12 | 1.498075 |
| C10 | H28 | 1.090953 |
| C10 | H29 | 1.087829 |
| C12 | C13 | 1.392666 |
| C12 | C14 | 1.389124 |
| C13 | H30 | 1.083018 |
| C13 | C16 | 1.383485 |
| C14 | H31 | 1.082099 |
| C14 | C17 | 1.388596 |
| C15 | C19 | 1.394187 |
| C15 | C20 | 1.392544 |
| C16 | H32 | 1.081177 |
| C16 | C21 | 1.386806 |
| C17 | C21 | 1.383541 |
| C17 | H33 | 1.081534 |
| C18 | H34 | 1.078331 |
| C19 | C22 | 1.386034 |
| C20 | C23 | 1.381926 |
| C20 | H35 | 1.080808 |
| C22 | C24 | 1.383200 |
| C22 | H36 | 1.080848 |
| C23 | C24 | 1.386327 |
| C23 | H37 | 1.080952 |
| C25 | H38 | 1.078624 |
Solvation input
| CPCM Dielectric | -0.02789512Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| 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 | -2653.52829251 | Eh |
| Nuclear Repulsion | 2809.22349600 | Eh |
| Electronic Energy | -5462.75178851 | Eh |
| One Electron Energy | -9234.30739073 | Eh |
| Two Electron Energy | 3771.55560222 | Eh |
| Potential Energy | -5300.76803054 | Eh |
| Kinetic Energy | 2647.23973802 | Eh |
| Virial Ratio | 2.00237551 | |
| Dispersion correction | -0.026973030 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.90448 | 11.48356 | -0.42091 |
| y | 13.26265 | -12.49056 | 0.77210 |
| z | 0.67014 | 0.86000 | 1.53014 |
| μ [Debye] | 4.48584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52829251 | Eh |
| Final Single Point Energy | -2653.55526554 | |
| CPCM Dielectric | -0.02789512 | Eh |
| Nuclear Repulsion | 2809.223496 | Eh |
| Dispersion correction | -0.026973030 | Eh |
Report data
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