GENERAL INFO
| Title: | imibenconazole_trans_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208596 |
| 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 | 1.725836 |
| Cl2 | C21 | 1.734213 |
| Cl3 | C24 | 1.730541 |
| S4 | C10 | 1.822251 |
| S4 | C11 | 1.757886 |
| N5 | C9 | 1.439944 |
| N5 | C18 | 1.335119 |
| N5 | N7 | 1.333678 |
| N6 | C15 | 1.387082 |
| N6 | C11 | 1.259590 |
| N7 | C25 | 1.307292 |
| N8 | C25 | 1.347967 |
| N8 | C18 | 1.310755 |
| C9 | C11 | 1.513497 |
| C9 | H26 | 1.091094 |
| C9 | H27 | 1.089199 |
| C10 | C12 | 1.497683 |
| C10 | H28 | 1.091472 |
| C10 | H29 | 1.088514 |
| C12 | C14 | 1.392588 |
| C12 | C13 | 1.389530 |
| C13 | C16 | 1.388211 |
| C13 | H30 | 1.082107 |
| C14 | C17 | 1.383284 |
| C14 | H31 | 1.083310 |
| C15 | C19 | 1.395846 |
| C15 | C20 | 1.394406 |
| C16 | C21 | 1.383598 |
| C16 | H32 | 1.081580 |
| C17 | C21 | 1.387004 |
| C17 | H33 | 1.081601 |
| C18 | H34 | 1.078798 |
| C19 | C22 | 1.384119 |
| C20 | C23 | 1.384507 |
| C20 | H35 | 1.082364 |
| C22 | C24 | 1.385489 |
| C22 | H36 | 1.081317 |
| C23 | C24 | 1.385071 |
| C23 | H37 | 1.081365 |
| C25 | H38 | 1.078799 |
Solvation input
| CPCM Dielectric | -0.02480175Eh |
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 | -2653.54109550 | Eh |
| Nuclear Repulsion | 2772.24181395 | Eh |
| Electronic Energy | -5425.78290945 | Eh |
| One Electron Energy | -9160.28588376 | Eh |
| Two Electron Energy | 3734.50297431 | Eh |
| Potential Energy | -5300.76780142 | Eh |
| Kinetic Energy | 2647.22670592 | Eh |
| Virial Ratio | 2.00238528 | |
| Dispersion correction | -0.025331089 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.99974 | 7.18682 | 0.18708 |
| y | 16.96559 | -15.91101 | 1.05458 |
| z | -2.44868 | 3.70156 | 1.25288 |
| μ [Debye] | 4.18962 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5410955 | Eh |
| Final Single Point Energy | -2653.56642658 | |
| CPCM Dielectric | -0.02480175 | Eh |
| Nuclear Repulsion | 2772.24181395 | Eh |
| Dispersion correction | -0.025331089 | Eh |
Report data
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