GENERAL INFO
| Title: | imibenconazole_cis_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208727 |
| 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 | 1.726736 |
| Cl2 | C21 | 1.734465 |
| Cl3 | C24 | 1.730402 |
| S4 | C10 | 1.817981 |
| S4 | C11 | 1.752044 |
| N5 | C9 | 1.436851 |
| N5 | N7 | 1.336615 |
| N5 | C18 | 1.334273 |
| N6 | C15 | 1.387596 |
| N6 | C11 | 1.263341 |
| N7 | C25 | 1.306079 |
| N8 | C25 | 1.346413 |
| N8 | C18 | 1.308067 |
| C9 | C11 | 1.511330 |
| C9 | H26 | 1.090407 |
| C9 | H27 | 1.089507 |
| C10 | C12 | 1.499705 |
| C10 | H29 | 1.091785 |
| C10 | H28 | 1.088712 |
| C12 | C13 | 1.391188 |
| C12 | C14 | 1.390031 |
| C13 | C16 | 1.385409 |
| C13 | H30 | 1.083027 |
| C14 | C17 | 1.386386 |
| C14 | H31 | 1.081861 |
| C15 | C19 | 1.398156 |
| C15 | C20 | 1.394570 |
| C16 | C21 | 1.385974 |
| C16 | H32 | 1.081360 |
| C17 | C21 | 1.383622 |
| C17 | H33 | 1.081376 |
| C18 | H34 | 1.078619 |
| C19 | C22 | 1.386286 |
| C20 | C23 | 1.382683 |
| C20 | H35 | 1.081709 |
| C22 | C24 | 1.383584 |
| C22 | H36 | 1.080883 |
| C23 | C24 | 1.386050 |
| C23 | H37 | 1.081036 |
| C25 | H38 | 1.078395 |
Solvation input
| CPCM Dielectric | -0.03029553Eh |
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 | -2653.53080914 | Eh |
| Nuclear Repulsion | 2763.37756619 | Eh |
| Electronic Energy | -5416.90837532 | Eh |
| One Electron Energy | -9142.25943568 | Eh |
| Two Electron Energy | 3725.35106036 | Eh |
| Potential Energy | -5300.79030387 | Eh |
| Kinetic Energy | 2647.25949473 | Eh |
| Virial Ratio | 2.00236898 | |
| Dispersion correction | -0.023886924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.30566 | 2.49512 | 0.18945 |
| y | -20.76859 | 20.64993 | -0.11866 |
| z | -3.65912 | 3.35813 | -0.30098 |
| μ [Debye] | 0.95297 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53080914 | Eh |
| Final Single Point Energy | -2653.55469606 | |
| CPCM Dielectric | -0.03029553 | Eh |
| Nuclear Repulsion | 2763.37756619 | Eh |
| Dispersion correction | -0.023886924 | Eh |
Report data
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