GENERAL INFO
| Title: | imibenconazole_cis_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208797 |
| 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 | 1.724075 |
| Cl2 | C21 | 1.733538 |
| Cl3 | C24 | 1.731193 |
| S4 | C10 | 1.819177 |
| S4 | C11 | 1.751597 |
| N5 | C9 | 1.435549 |
| N5 | C18 | 1.337395 |
| N5 | N7 | 1.334515 |
| N6 | C15 | 1.385125 |
| N6 | C11 | 1.258905 |
| N7 | C25 | 1.308012 |
| N8 | C25 | 1.349507 |
| N8 | C18 | 1.309247 |
| C9 | C11 | 1.515890 |
| C9 | H27 | 1.092039 |
| C9 | H26 | 1.091458 |
| C10 | C12 | 1.499445 |
| C10 | H28 | 1.091805 |
| C10 | H29 | 1.088814 |
| C12 | C13 | 1.392072 |
| C12 | C14 | 1.390133 |
| C13 | C16 | 1.385266 |
| C13 | H30 | 1.083344 |
| C14 | C17 | 1.387137 |
| C14 | H31 | 1.081949 |
| C15 | C19 | 1.394929 |
| C15 | C20 | 1.394451 |
| C16 | C21 | 1.386755 |
| C16 | H32 | 1.081614 |
| C17 | C21 | 1.384475 |
| C17 | H33 | 1.081578 |
| C18 | H34 | 1.078706 |
| C19 | C22 | 1.384140 |
| C20 | C23 | 1.383418 |
| C20 | H35 | 1.082695 |
| C22 | C24 | 1.384629 |
| C22 | H36 | 1.081249 |
| C23 | C24 | 1.384851 |
| C23 | H37 | 1.081164 |
| C25 | H38 | 1.078903 |
Solvation input
| CPCM Dielectric | -0.02902186Eh |
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 | -2653.54074870 | Eh |
| Nuclear Repulsion | 2797.16096135 | Eh |
| Electronic Energy | -5450.70171005 | Eh |
| One Electron Energy | -9210.16015999 | Eh |
| Two Electron Energy | 3759.45844994 | Eh |
| Potential Energy | -5300.76144880 | Eh |
| Kinetic Energy | 2647.22070009 | Eh |
| Virial Ratio | 2.00238743 | |
| Dispersion correction | -0.026129789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.38372 | -5.80900 | 1.57472 |
| y | -14.25448 | 13.07349 | -1.18098 |
| z | -5.54353 | 4.22201 | -1.32153 |
| μ [Debye] | 6.02620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5407487 | Eh |
| Final Single Point Energy | -2653.56687849 | |
| CPCM Dielectric | -0.02902186 | Eh |
| Nuclear Repulsion | 2797.16096135 | Eh |
| Dispersion correction | -0.026129789 | Eh |
Report data
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