GENERAL INFO
| Title: | imibenconazole_cis_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/437004 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.729188 |
| Cl2 | C21 | 1.733585 |
| Cl3 | C24 | 1.729678 |
| S4 | C11 | 1.750635 |
| S4 | C10 | 1.815643 |
| N5 | C18 | 1.336819 |
| N5 | C9 | 1.435804 |
| N5 | N7 | 1.333349 |
| N6 | C11 | 1.260477 |
| N6 | C15 | 1.386621 |
| N7 | C25 | 1.306832 |
| N8 | C18 | 1.308898 |
| N8 | C25 | 1.349022 |
| C9 | C11 | 1.513902 |
| C9 | H26 | 1.090240 |
| C9 | H27 | 1.090734 |
| C10 | H29 | 1.092372 |
| C10 | H28 | 1.089078 |
| C10 | C12 | 1.501034 |
| C12 | C13 | 1.390945 |
| C12 | C14 | 1.390046 |
| C13 | C16 | 1.385673 |
| C13 | H30 | 1.082922 |
| C14 | C17 | 1.386613 |
| C14 | H31 | 1.082585 |
| C15 | C19 | 1.395418 |
| C15 | C20 | 1.395173 |
| C16 | C21 | 1.386340 |
| C16 | H32 | 1.081626 |
| C17 | C21 | 1.385108 |
| C17 | H33 | 1.081664 |
| C18 | H34 | 1.078955 |
| C19 | C22 | 1.385904 |
| C20 | H35 | 1.082347 |
| C20 | C23 | 1.382107 |
| C22 | H36 | 1.081308 |
| C22 | C24 | 1.383691 |
| C23 | C24 | 1.386785 |
| C23 | H37 | 1.081240 |
| C25 | H38 | 1.078888 |
Solvation input
| CPCM Dielectric | -0.02592244Eh |
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 | -2653.54285366 | Eh |
| Nuclear Repulsion | 2720.82190892 | Eh |
| Electronic Energy | -5374.36476258 | Eh |
| One Electron Energy | -9057.23069656 | Eh |
| Two Electron Energy | 3682.86593398 | Eh |
| Potential Energy | -5300.76952102 | Eh |
| Kinetic Energy | 2647.22666736 | Eh |
| Virial Ratio | 2.00238596 | |
| Dispersion correction | -0.022858730 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.46777 | -6.74466 | -0.27689 |
| y | -15.68723 | 15.00763 | -0.67961 |
| z | 5.07216 | -6.27672 | -1.20456 |
| μ [Debye] | 3.58519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54285366 | Eh |
| Final Single Point Energy | -2653.56571239 | |
| CPCM Dielectric | -0.02592244 | Eh |
| Nuclear Repulsion | 2720.82190892 | Eh |
| Dispersion correction | -0.022858730 | Eh |
Report data
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