GENERAL INFO
| Title: | imibenconazole_cis_CONF89_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208699 |
| 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 | 1.725967 |
| Cl2 | C21 | 1.733474 |
| Cl3 | C24 | 1.728862 |
| S4 | C10 | 1.816810 |
| S4 | C11 | 1.761496 |
| N5 | C9 | 1.438666 |
| N5 | N7 | 1.334922 |
| N5 | C18 | 1.332284 |
| N6 | C15 | 1.388836 |
| N6 | C11 | 1.264394 |
| N7 | C25 | 1.306668 |
| N8 | C25 | 1.345789 |
| N8 | C18 | 1.309370 |
| C9 | C11 | 1.512560 |
| C9 | H26 | 1.091032 |
| C9 | H27 | 1.087466 |
| C10 | C12 | 1.502668 |
| C10 | H29 | 1.092982 |
| C10 | H28 | 1.089170 |
| C12 | C14 | 1.391252 |
| C12 | C13 | 1.389595 |
| C13 | C16 | 1.385670 |
| C13 | H30 | 1.081990 |
| C14 | C17 | 1.385624 |
| C14 | H31 | 1.082625 |
| C15 | C19 | 1.396539 |
| C15 | C20 | 1.393288 |
| C16 | C21 | 1.385316 |
| C16 | H32 | 1.081358 |
| C17 | C21 | 1.384114 |
| C17 | H33 | 1.080854 |
| C18 | H34 | 1.078439 |
| C19 | C22 | 1.385034 |
| C20 | C23 | 1.382399 |
| C20 | H35 | 1.081816 |
| C22 | C24 | 1.381782 |
| C22 | H36 | 1.080681 |
| C23 | C24 | 1.385739 |
| C23 | H37 | 1.080965 |
| C25 | H38 | 1.078462 |
Solvation input
| CPCM Dielectric | -0.03291083Eh |
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 | -2653.52611088 | Eh |
| Nuclear Repulsion | 2832.22873990 | Eh |
| Electronic Energy | -5485.75485077 | Eh |
| One Electron Energy | -9279.88421441 | Eh |
| Two Electron Energy | 3794.12936364 | Eh |
| Potential Energy | -5300.78706478 | Eh |
| Kinetic Energy | 2647.26095390 | Eh |
| Virial Ratio | 2.00236666 | |
| Dispersion correction | -0.027636975 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.99925 | 10.25155 | 0.25230 |
| y | -21.09698 | 20.51342 | -0.58356 |
| z | -3.22441 | 3.30637 | 0.08196 |
| μ [Debye] | 1.62936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52611088 | Eh |
| Final Single Point Energy | -2653.55374785 | |
| CPCM Dielectric | -0.03291083 | Eh |
| Nuclear Repulsion | 2832.2287399 | Eh |
| Dispersion correction | -0.027636975 | Eh |
Report data
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