GENERAL INFO
| Title: | imibenconazole_trans_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208619 |
| 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 | 1.726233 |
| Cl2 | C21 | 1.732061 |
| Cl3 | C24 | 1.731424 |
| S4 | C10 | 1.820328 |
| S4 | C11 | 1.749195 |
| N5 | C9 | 1.438407 |
| N5 | C18 | 1.337430 |
| N5 | N7 | 1.335589 |
| N6 | C15 | 1.389264 |
| N6 | C11 | 1.261246 |
| N7 | C25 | 1.307025 |
| N8 | C25 | 1.349572 |
| N8 | C18 | 1.309006 |
| C9 | C11 | 1.518110 |
| C9 | H26 | 1.091309 |
| C9 | H27 | 1.090057 |
| C10 | C12 | 1.497946 |
| C10 | H28 | 1.089712 |
| C10 | H29 | 1.089225 |
| C12 | C14 | 1.391867 |
| C12 | C13 | 1.390742 |
| C13 | C16 | 1.386753 |
| C13 | H30 | 1.083149 |
| C14 | C17 | 1.385356 |
| C14 | H31 | 1.083242 |
| C15 | C19 | 1.394896 |
| C15 | C20 | 1.392774 |
| C16 | C21 | 1.385548 |
| C16 | H32 | 1.081502 |
| C17 | C21 | 1.386516 |
| C17 | H33 | 1.081565 |
| C18 | H34 | 1.078844 |
| C19 | C22 | 1.383944 |
| C20 | C23 | 1.383181 |
| C20 | H35 | 1.082331 |
| C22 | C24 | 1.384734 |
| C22 | H36 | 1.081345 |
| C23 | C24 | 1.384683 |
| C23 | H37 | 1.081225 |
| C25 | H38 | 1.078765 |
Solvation input
| CPCM Dielectric | -0.02810587Eh |
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 | -2653.54194656 | Eh |
| Nuclear Repulsion | 2626.90997799 | Eh |
| Electronic Energy | -5280.45192456 | Eh |
| One Electron Energy | -8869.43082347 | Eh |
| Two Electron Energy | 3588.97889892 | Eh |
| Potential Energy | -5300.74931442 | Eh |
| Kinetic Energy | 2647.20736786 | Eh |
| Virial Ratio | 2.00239293 | |
| Dispersion correction | -0.022757538 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.57325 | 3.29687 | -1.27638 |
| y | 2.57009 | -2.70742 | -0.13733 |
| z | 8.81269 | -7.75913 | 1.05356 |
| μ [Debye] | 4.22122 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54194656 | Eh |
| Final Single Point Energy | -2653.5647041 | |
| CPCM Dielectric | -0.02810587 | Eh |
| Nuclear Repulsion | 2626.90997799 | Eh |
| Dispersion correction | -0.022757538 | Eh |
Report data
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