GENERAL INFO
| Title: | imibenconazole_cis_CONF34_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208724 |
| 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 | 1.724757 |
| Cl2 | C21 | 1.734682 |
| Cl3 | C24 | 1.732280 |
| S4 | C10 | 1.819776 |
| S4 | C11 | 1.752415 |
| N5 | C9 | 1.435706 |
| N5 | N7 | 1.335408 |
| N5 | C18 | 1.334191 |
| N6 | C15 | 1.386182 |
| N6 | C11 | 1.261635 |
| N7 | C25 | 1.306426 |
| N8 | C25 | 1.347141 |
| N8 | C18 | 1.308508 |
| C9 | C11 | 1.513891 |
| C9 | H26 | 1.091273 |
| C9 | H27 | 1.090808 |
| C10 | C12 | 1.498790 |
| C10 | H29 | 1.091397 |
| C10 | H28 | 1.088251 |
| C12 | C14 | 1.392453 |
| C12 | C13 | 1.389967 |
| C13 | C16 | 1.387624 |
| C13 | H30 | 1.081541 |
| C14 | C17 | 1.385428 |
| C14 | H31 | 1.083149 |
| C15 | C20 | 1.395405 |
| C15 | C19 | 1.394894 |
| C16 | C21 | 1.384065 |
| C16 | H32 | 1.081259 |
| C17 | C21 | 1.386979 |
| C17 | H33 | 1.081362 |
| C18 | H34 | 1.078199 |
| C19 | C22 | 1.384724 |
| C20 | C23 | 1.383219 |
| C20 | H35 | 1.082556 |
| C22 | C24 | 1.384119 |
| C22 | H36 | 1.081029 |
| C23 | C24 | 1.384919 |
| C23 | H37 | 1.080993 |
| C25 | H38 | 1.078485 |
Solvation input
| CPCM Dielectric | -0.03369989Eh |
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 | -2653.52932238 | Eh |
| Nuclear Repulsion | 2800.57500376 | Eh |
| Electronic Energy | -5454.10432614 | Eh |
| One Electron Energy | -9216.92939398 | Eh |
| Two Electron Energy | 3762.82506784 | Eh |
| Potential Energy | -5300.77028072 | Eh |
| Kinetic Energy | 2647.24095833 | Eh |
| Virial Ratio | 2.00237544 | |
| Dispersion correction | -0.026318137 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.39570 | -7.30969 | 2.08601 |
| y | -13.40803 | 12.35570 | -1.05233 |
| z | 5.15788 | -4.10286 | 1.05502 |
| μ [Debye] | 6.51608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52932238 | Eh |
| Final Single Point Energy | -2653.55564052 | |
| CPCM Dielectric | -0.03369989 | Eh |
| Nuclear Repulsion | 2800.57500376 | Eh |
| Dispersion correction | -0.026318137 | Eh |
Report data
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