GENERAL INFO
| Title: | imibenconazole_trans_CONF54_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208649 |
| 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 | 1.724586 |
| Cl2 | C21 | 1.727981 |
| Cl3 | C24 | 1.725319 |
| S4 | C10 | 1.818935 |
| S4 | C11 | 1.750312 |
| N5 | C9 | 1.436992 |
| N5 | C18 | 1.342642 |
| N5 | N7 | 1.336473 |
| N6 | C15 | 1.386670 |
| N6 | C11 | 1.262257 |
| N7 | C25 | 1.309877 |
| N8 | C25 | 1.350383 |
| N8 | C18 | 1.305813 |
| C9 | C11 | 1.514980 |
| C9 | H27 | 1.090810 |
| C9 | H26 | 1.090029 |
| C10 | C12 | 1.500963 |
| C10 | H29 | 1.092147 |
| C10 | H28 | 1.089056 |
| C12 | C14 | 1.390664 |
| C12 | C13 | 1.388993 |
| C13 | C16 | 1.385445 |
| C13 | H30 | 1.082070 |
| C14 | C17 | 1.384325 |
| C14 | H31 | 1.083289 |
| C15 | C19 | 1.397644 |
| C15 | C20 | 1.393947 |
| C16 | C21 | 1.384079 |
| C16 | H32 | 1.081050 |
| C17 | C21 | 1.386317 |
| C17 | H33 | 1.081155 |
| C18 | H34 | 1.079617 |
| C19 | C22 | 1.385814 |
| C20 | C23 | 1.382252 |
| C20 | H35 | 1.081943 |
| C22 | C24 | 1.383887 |
| C22 | H36 | 1.080757 |
| C23 | C24 | 1.386450 |
| C23 | H37 | 1.080835 |
| C25 | H38 | 1.078357 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51002532 | Eh |
| Nuclear Repulsion | 2750.14309721 | Eh |
| Electronic Energy | -5403.65312253 | Eh |
| One Electron Energy | -9115.67772796 | Eh |
| Two Electron Energy | 3712.02460543 | Eh |
| Potential Energy | -5300.74775228 | Eh |
| Kinetic Energy | 2647.23772696 | Eh |
| Virial Ratio | 2.00236937 | |
| Dispersion correction | -0.023665067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.96664 | -3.82728 | 0.13936 |
| y | 19.84520 | -19.93005 | -0.08485 |
| z | -6.52350 | 5.78569 | -0.73782 |
| μ [Debye] | 1.92070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51002532 | Eh |
| Final Single Point Energy | -2653.53369039 | |
| Nuclear Repulsion | 2750.14309721 | Eh |
| Dispersion correction | -0.023665067 | Eh |
Report data
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