GENERAL INFO
| Title: | imibenconazole_trans_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436772 |
| 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 | 1.730011 |
| Cl2 | C21 | 1.732669 |
| Cl3 | C24 | 1.730106 |
| S4 | C11 | 1.748279 |
| S4 | C10 | 1.819430 |
| N5 | N7 | 1.335418 |
| N5 | C18 | 1.337580 |
| N5 | C9 | 1.438129 |
| N6 | C11 | 1.261229 |
| N6 | C15 | 1.388055 |
| N7 | C25 | 1.306745 |
| N8 | C18 | 1.308280 |
| N8 | C25 | 1.349302 |
| C9 | H26 | 1.090556 |
| C9 | H27 | 1.089030 |
| C9 | C11 | 1.514154 |
| C10 | H28 | 1.089178 |
| C10 | H29 | 1.092159 |
| C10 | C12 | 1.499499 |
| C12 | C14 | 1.392035 |
| C12 | C13 | 1.390153 |
| C13 | H30 | 1.082027 |
| C13 | C16 | 1.387270 |
| C14 | H31 | 1.083425 |
| C14 | C17 | 1.385147 |
| C15 | C19 | 1.395346 |
| C15 | C20 | 1.393994 |
| C16 | H32 | 1.081752 |
| C16 | C21 | 1.384942 |
| C17 | C21 | 1.386972 |
| C17 | H33 | 1.081587 |
| C18 | H34 | 1.079254 |
| C19 | C22 | 1.385066 |
| C20 | H35 | 1.082371 |
| C20 | C23 | 1.383041 |
| C22 | H36 | 1.081191 |
| C22 | C24 | 1.384301 |
| C23 | H37 | 1.081222 |
| C23 | C24 | 1.386227 |
| C25 | H38 | 1.078780 |
Solvation input
| CPCM Dielectric | -0.02564534Eh |
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 | -2653.54252604 | Eh |
| Nuclear Repulsion | 2690.45864017 | Eh |
| Electronic Energy | -5344.00116621 | Eh |
| One Electron Energy | -8995.86210368 | Eh |
| Two Electron Energy | 3651.86093747 | Eh |
| Potential Energy | -5300.76357173 | Eh |
| Kinetic Energy | 2647.22104569 | Eh |
| Virial Ratio | 2.00238797 | |
| Dispersion correction | -0.022373224 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.82082 | 5.44936 | -0.37145 |
| y | 14.96195 | -15.39528 | -0.43333 |
| z | 4.38249 | -4.67090 | -0.28841 |
| μ [Debye] | 1.62543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54252604 | Eh |
| Final Single Point Energy | -2653.56489926 | |
| CPCM Dielectric | -0.02564534 | Eh |
| Nuclear Repulsion | 2690.45864017 | Eh |
| Dispersion correction | -0.022373224 | Eh |
Report data
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