GENERAL INFO
| Title: | imibenconazole_cis_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208846 |
| 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 | 1.730824 |
| Cl2 | C21 | 1.733042 |
| Cl3 | C24 | 1.729820 |
| S4 | C10 | 1.818050 |
| S4 | C11 | 1.751729 |
| N5 | C9 | 1.433940 |
| N5 | C18 | 1.336994 |
| N5 | N7 | 1.334532 |
| N6 | C15 | 1.383527 |
| N6 | C11 | 1.257237 |
| N7 | C25 | 1.307567 |
| N8 | C25 | 1.349367 |
| N8 | C18 | 1.308288 |
| C9 | C11 | 1.515952 |
| C9 | H26 | 1.091007 |
| C9 | H27 | 1.091001 |
| C10 | C12 | 1.499807 |
| C10 | H28 | 1.091730 |
| C10 | H29 | 1.089220 |
| C12 | C14 | 1.391955 |
| C12 | C13 | 1.390182 |
| C13 | C16 | 1.387280 |
| C13 | H30 | 1.081986 |
| C14 | C17 | 1.385185 |
| C14 | H31 | 1.083563 |
| C15 | C19 | 1.395435 |
| C15 | C20 | 1.395241 |
| C16 | C21 | 1.384782 |
| C16 | H32 | 1.081779 |
| C17 | C21 | 1.386892 |
| C17 | H33 | 1.081648 |
| C18 | H34 | 1.079266 |
| C19 | C22 | 1.385077 |
| C20 | C23 | 1.381394 |
| C20 | H35 | 1.081841 |
| C22 | C24 | 1.383549 |
| C22 | H36 | 1.081376 |
| C23 | C24 | 1.386077 |
| C23 | H37 | 1.081405 |
| C25 | H38 | 1.078832 |
Solvation input
| CPCM Dielectric | -0.02587033Eh |
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 | -2653.54093190 | Eh |
| Nuclear Repulsion | 2782.75490905 | Eh |
| Electronic Energy | -5436.29584095 | Eh |
| One Electron Energy | -9181.55671126 | Eh |
| Two Electron Energy | 3745.26087031 | Eh |
| Potential Energy | -5300.76102775 | Eh |
| Kinetic Energy | 2647.22009585 | Eh |
| Virial Ratio | 2.00238773 | |
| Dispersion correction | -0.025571266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.63983 | -7.67976 | 0.96007 |
| y | -12.06822 | 10.63039 | -1.43783 |
| z | 0.23589 | 1.21593 | 1.45182 |
| μ [Debye] | 5.73842 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5409319 | Eh |
| Final Single Point Energy | -2653.56650317 | |
| CPCM Dielectric | -0.02587033 | Eh |
| Nuclear Repulsion | 2782.75490905 | Eh |
| Dispersion correction | -0.025571266 | Eh |
Report data
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