GENERAL INFO
| Title: | imibenconazole_trans_CONF99_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208481 |
| 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 | 1.726289 |
| Cl2 | C21 | 1.732054 |
| Cl3 | C24 | 1.731317 |
| S4 | C10 | 1.818763 |
| S4 | C11 | 1.748019 |
| N5 | C9 | 1.439099 |
| N5 | N7 | 1.336142 |
| N5 | C18 | 1.335086 |
| N6 | C15 | 1.390197 |
| N6 | C11 | 1.264310 |
| N7 | C25 | 1.305687 |
| N8 | C25 | 1.348110 |
| N8 | C18 | 1.308711 |
| C9 | C11 | 1.517236 |
| C9 | H27 | 1.090497 |
| C9 | H26 | 1.089247 |
| C10 | C12 | 1.497754 |
| C10 | H29 | 1.088884 |
| C10 | H28 | 1.088713 |
| C12 | C13 | 1.391714 |
| C12 | C14 | 1.390722 |
| C13 | C16 | 1.385513 |
| C13 | H30 | 1.082904 |
| C14 | C17 | 1.386579 |
| C14 | H31 | 1.082701 |
| C15 | C19 | 1.394434 |
| C15 | C20 | 1.392597 |
| C16 | C21 | 1.386297 |
| C16 | H32 | 1.081131 |
| C17 | C21 | 1.385485 |
| C17 | H33 | 1.081109 |
| C18 | H34 | 1.078353 |
| C19 | C22 | 1.383751 |
| C20 | C23 | 1.383192 |
| C20 | H35 | 1.081965 |
| C22 | C24 | 1.384339 |
| C22 | H36 | 1.080763 |
| C23 | C24 | 1.384420 |
| C23 | H37 | 1.080901 |
| C25 | H38 | 1.078329 |
Solvation input
| CPCM Dielectric | -0.03168481Eh |
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 | -2653.53065490 | Eh |
| Nuclear Repulsion | 2632.99711538 | Eh |
| Electronic Energy | -5286.52777029 | Eh |
| One Electron Energy | -8881.62142014 | Eh |
| Two Electron Energy | 3595.09364985 | Eh |
| Potential Energy | -5300.76992743 | Eh |
| Kinetic Energy | 2647.23927253 | Eh |
| Virial Ratio | 2.00237658 | |
| Dispersion correction | -0.022895816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.98649 | 2.76770 | -1.21880 |
| y | 8.84475 | -7.96694 | 0.87781 |
| z | -5.11132 | 4.04561 | -1.06571 |
| μ [Debye] | 4.68116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5306549 | Eh |
| Final Single Point Energy | -2653.55355072 | |
| CPCM Dielectric | -0.03168481 | Eh |
| Nuclear Repulsion | 2632.99711538 | Eh |
| Dispersion correction | -0.022895816 | Eh |
Report data
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