GENERAL INFO
| Title: | imibenconazole_trans_CONF126_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208604 |
| 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 | 1.724789 |
| Cl2 | C21 | 1.733746 |
| Cl3 | C24 | 1.729609 |
| S4 | C10 | 1.816515 |
| S4 | C11 | 1.753496 |
| N5 | C9 | 1.437938 |
| N5 | C18 | 1.336759 |
| N5 | N7 | 1.334129 |
| N6 | C15 | 1.382360 |
| N6 | C11 | 1.261176 |
| N7 | C25 | 1.306945 |
| N8 | C25 | 1.348521 |
| N8 | C18 | 1.309007 |
| C9 | C11 | 1.513640 |
| C9 | H27 | 1.090423 |
| C9 | H26 | 1.089706 |
| C10 | C12 | 1.499221 |
| C10 | H28 | 1.091902 |
| C10 | H29 | 1.089223 |
| C12 | C13 | 1.391810 |
| C12 | C14 | 1.390148 |
| C13 | C16 | 1.385771 |
| C13 | H30 | 1.083486 |
| C14 | C17 | 1.386707 |
| C14 | H31 | 1.081964 |
| C15 | C19 | 1.397900 |
| C15 | C20 | 1.395059 |
| C16 | C21 | 1.386672 |
| C16 | H32 | 1.081612 |
| C17 | C21 | 1.384857 |
| C17 | H33 | 1.081615 |
| C18 | H34 | 1.078852 |
| C19 | C22 | 1.383278 |
| C20 | C23 | 1.384221 |
| C20 | H35 | 1.082582 |
| C22 | C24 | 1.386039 |
| C22 | H36 | 1.081198 |
| C23 | C24 | 1.384610 |
| C23 | H37 | 1.081222 |
| C25 | H38 | 1.078861 |
Solvation input
| CPCM Dielectric | -0.02967093Eh |
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 | -2653.54408582 | Eh |
| Nuclear Repulsion | 2678.94866093 | Eh |
| Electronic Energy | -5332.49274676 | Eh |
| One Electron Energy | -8973.31726674 | Eh |
| Two Electron Energy | 3640.82451998 | Eh |
| Potential Energy | -5300.76886114 | Eh |
| Kinetic Energy | 2647.22477532 | Eh |
| Virial Ratio | 2.00238715 | |
| Dispersion correction | -0.021496677 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.84421 | 1.45277 | -0.39144 |
| y | 19.58290 | -19.25701 | 0.32589 |
| z | -0.33267 | -0.72749 | -1.06016 |
| μ [Debye] | 2.98958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54408582 | Eh |
| Final Single Point Energy | -2653.5655825 | |
| CPCM Dielectric | -0.02967093 | Eh |
| Nuclear Repulsion | 2678.94866093 | Eh |
| Dispersion correction | -0.021496677 | Eh |
Report data
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