GENERAL INFO
| Title: | imibenconazole_trans_CONF72_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208639 |
| 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 | 1.726777 |
| Cl2 | C21 | 1.727519 |
| Cl3 | C24 | 1.724710 |
| S4 | C10 | 1.814555 |
| S4 | C11 | 1.754219 |
| N5 | C9 | 1.437169 |
| N5 | C18 | 1.342100 |
| N5 | N7 | 1.335214 |
| N6 | C15 | 1.388424 |
| N6 | C11 | 1.260807 |
| N7 | C25 | 1.310055 |
| N8 | C25 | 1.350517 |
| N8 | C18 | 1.306869 |
| C9 | C11 | 1.516505 |
| C9 | H27 | 1.090537 |
| C9 | H26 | 1.089652 |
| C10 | C12 | 1.502575 |
| C10 | H28 | 1.092429 |
| C10 | H29 | 1.089081 |
| C12 | C14 | 1.391329 |
| C12 | C13 | 1.389249 |
| C13 | C16 | 1.386353 |
| C13 | H30 | 1.082534 |
| C14 | C17 | 1.385342 |
| C14 | H31 | 1.083112 |
| C15 | C19 | 1.395613 |
| C15 | C20 | 1.394788 |
| C16 | C21 | 1.385407 |
| C16 | H32 | 1.081345 |
| C17 | C21 | 1.386583 |
| C17 | H33 | 1.081247 |
| C18 | H34 | 1.079902 |
| C19 | C22 | 1.386155 |
| C20 | C23 | 1.381896 |
| C20 | H35 | 1.082638 |
| C22 | C24 | 1.383603 |
| C22 | H36 | 1.080749 |
| C23 | C24 | 1.386970 |
| C23 | H37 | 1.080872 |
| C25 | H38 | 1.078411 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51082066 | Eh |
| Nuclear Repulsion | 2750.42128320 | Eh |
| Electronic Energy | -5403.93210386 | Eh |
| One Electron Energy | -9115.80547191 | Eh |
| Two Electron Energy | 3711.87336804 | Eh |
| Potential Energy | -5300.74129874 | Eh |
| Kinetic Energy | 2647.23047808 | Eh |
| Virial Ratio | 2.00237242 | |
| Dispersion correction | -0.024391888 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.91272 | 7.54669 | -0.36603 |
| y | 15.05380 | -15.34799 | -0.29419 |
| z | -1.38693 | 2.04820 | 0.66127 |
| μ [Debye] | 2.06153 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51082066 | Eh |
| Final Single Point Energy | -2653.53521255 | |
| Nuclear Repulsion | 2750.4212832 | Eh |
| Dispersion correction | -0.024391888 | Eh |
Report data
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