GENERAL INFO
| Title: | imibenconazole_trans_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208517 |
| 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 | 1.726173 |
| Cl2 | C21 | 1.733922 |
| Cl3 | C24 | 1.729758 |
| S4 | C10 | 1.818713 |
| S4 | C11 | 1.752419 |
| N5 | C9 | 1.439710 |
| N5 | N7 | 1.335152 |
| N5 | C18 | 1.333190 |
| N6 | C15 | 1.387395 |
| N6 | C11 | 1.262636 |
| N7 | C25 | 1.306422 |
| N8 | C25 | 1.345378 |
| N8 | C18 | 1.309448 |
| C9 | C11 | 1.511846 |
| C9 | H26 | 1.089681 |
| C9 | H27 | 1.089072 |
| C10 | C12 | 1.499589 |
| C10 | H29 | 1.091904 |
| C10 | H28 | 1.088617 |
| C12 | C13 | 1.391089 |
| C12 | C14 | 1.389791 |
| C13 | C16 | 1.385481 |
| C13 | H30 | 1.083080 |
| C14 | C17 | 1.386325 |
| C14 | H31 | 1.081807 |
| C15 | C19 | 1.397295 |
| C15 | C20 | 1.393869 |
| C16 | C21 | 1.385973 |
| C16 | H32 | 1.081366 |
| C17 | C21 | 1.383747 |
| C17 | H33 | 1.081340 |
| C18 | H34 | 1.078659 |
| C19 | C22 | 1.386372 |
| C20 | C23 | 1.382571 |
| C20 | H35 | 1.081621 |
| C22 | C24 | 1.383686 |
| C22 | H36 | 1.081109 |
| C23 | C24 | 1.386301 |
| C23 | H37 | 1.080945 |
| C25 | H38 | 1.078445 |
Solvation input
| CPCM Dielectric | -0.03028130Eh |
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 | -2653.53080035 | Eh |
| Nuclear Repulsion | 2759.34357969 | Eh |
| Electronic Energy | -5412.87438004 | Eh |
| One Electron Energy | -9134.35227509 | Eh |
| Two Electron Energy | 3721.47789506 | Eh |
| Potential Energy | -5300.79371695 | Eh |
| Kinetic Energy | 2647.26291659 | Eh |
| Virial Ratio | 2.00236768 | |
| Dispersion correction | -0.023883449 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.71484 | -3.13786 | -0.42302 |
| y | 20.93256 | -20.54454 | 0.38802 |
| z | -4.22092 | 4.21773 | -0.00319 |
| μ [Debye] | 1.45908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53080035 | Eh |
| Final Single Point Energy | -2653.5546838 | |
| CPCM Dielectric | -0.0302813 | Eh |
| Nuclear Repulsion | 2759.34357969 | Eh |
| Dispersion correction | -0.023883449 | Eh |
Report data
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