GENERAL INFO
| Title: | imibenconazole_trans_CONF105_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208536 |
| 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 | 1.724472 |
| Cl2 | C21 | 1.732827 |
| Cl3 | C24 | 1.729930 |
| S4 | C10 | 1.812200 |
| S4 | C11 | 1.748483 |
| N5 | C9 | 1.438383 |
| N5 | N7 | 1.335285 |
| N5 | C18 | 1.334770 |
| N6 | C15 | 1.390658 |
| N6 | C11 | 1.265084 |
| N7 | C25 | 1.306812 |
| N8 | C25 | 1.347931 |
| N8 | C18 | 1.309530 |
| C9 | C11 | 1.519292 |
| C9 | H27 | 1.090437 |
| C9 | H26 | 1.089518 |
| C10 | C12 | 1.501765 |
| C10 | H28 | 1.090878 |
| C10 | H29 | 1.089309 |
| C12 | C13 | 1.393001 |
| C12 | C14 | 1.390354 |
| C13 | C16 | 1.384844 |
| C13 | H30 | 1.082335 |
| C14 | C17 | 1.388103 |
| C14 | H31 | 1.082895 |
| C15 | C19 | 1.395629 |
| C15 | C20 | 1.394057 |
| C16 | C21 | 1.387100 |
| C16 | H32 | 1.081466 |
| C17 | C21 | 1.383959 |
| C17 | H33 | 1.081331 |
| C18 | H34 | 1.078348 |
| C19 | C22 | 1.384144 |
| C20 | C23 | 1.383589 |
| C20 | H35 | 1.082496 |
| C22 | C24 | 1.384500 |
| C22 | H36 | 1.081115 |
| C23 | C24 | 1.384889 |
| C23 | H37 | 1.081056 |
| C25 | H38 | 1.078500 |
Solvation input
| CPCM Dielectric | -0.03427075Eh |
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 | -2653.52970061 | Eh |
| Nuclear Repulsion | 2746.73891402 | Eh |
| Electronic Energy | -5400.26861463 | Eh |
| One Electron Energy | -9109.84890724 | Eh |
| Two Electron Energy | 3709.58029261 | Eh |
| Potential Energy | -5300.75709628 | Eh |
| Kinetic Energy | 2647.22739567 | Eh |
| Virial Ratio | 2.00238072 | |
| Dispersion correction | -0.024996864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.69783 | 2.20743 | 0.50960 |
| y | 16.27885 | -13.92586 | 2.35299 |
| z | -7.68782 | 5.42234 | -2.26549 |
| μ [Debye] | 8.40282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52970061 | Eh |
| Final Single Point Energy | -2653.55469747 | |
| CPCM Dielectric | -0.03427075 | Eh |
| Nuclear Repulsion | 2746.73891402 | Eh |
| Dispersion correction | -0.024996864 | Eh |
Report data
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