GENERAL INFO
| Title: | imibenconazole_trans_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208535 |
| 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 | 1.725920 |
| Cl2 | C21 | 1.733058 |
| Cl3 | C24 | 1.730885 |
| S4 | C10 | 1.819558 |
| S4 | C11 | 1.753263 |
| N5 | C9 | 1.436807 |
| N5 | N7 | 1.335913 |
| N5 | C18 | 1.335859 |
| N6 | C15 | 1.385637 |
| N6 | C11 | 1.259807 |
| N7 | C25 | 1.305924 |
| N8 | C25 | 1.348684 |
| N8 | C18 | 1.308754 |
| C9 | C11 | 1.515018 |
| C9 | H27 | 1.091755 |
| C9 | H26 | 1.089537 |
| C10 | C12 | 1.498557 |
| C10 | H28 | 1.091285 |
| C10 | H29 | 1.088198 |
| C12 | C13 | 1.392331 |
| C12 | C14 | 1.390311 |
| C13 | C16 | 1.385278 |
| C13 | H30 | 1.083175 |
| C14 | C17 | 1.387222 |
| C14 | H31 | 1.081463 |
| C15 | C20 | 1.394329 |
| C15 | C19 | 1.393929 |
| C16 | C21 | 1.387071 |
| C16 | H32 | 1.081372 |
| C17 | C21 | 1.384382 |
| C17 | H33 | 1.081343 |
| C18 | H34 | 1.078464 |
| C19 | C22 | 1.384300 |
| C20 | C23 | 1.382393 |
| C20 | H35 | 1.082063 |
| C22 | C24 | 1.384401 |
| C22 | H36 | 1.081165 |
| C23 | C24 | 1.385291 |
| C23 | H37 | 1.081069 |
| C25 | H38 | 1.078345 |
Solvation input
| CPCM Dielectric | -0.03062018Eh |
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 | -2653.52838057 | Eh |
| Nuclear Repulsion | 2794.01008896 | Eh |
| Electronic Energy | -5447.53846953 | Eh |
| One Electron Energy | -9203.85677482 | Eh |
| Two Electron Energy | 3756.31830529 | Eh |
| Potential Energy | -5300.76885967 | Eh |
| Kinetic Energy | 2647.24047910 | Eh |
| Virial Ratio | 2.00237527 | |
| Dispersion correction | -0.026170105 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.23015 | 6.40286 | -1.82730 |
| y | 15.25196 | -13.24914 | 2.00282 |
| z | -0.99017 | 1.10282 | 0.11265 |
| μ [Debye] | 6.89713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52838057 | Eh |
| Final Single Point Energy | -2653.55455068 | |
| CPCM Dielectric | -0.03062018 | Eh |
| Nuclear Repulsion | 2794.01008896 | Eh |
| Dispersion correction | -0.026170105 | Eh |
Report data
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