GENERAL INFO
| Title: | imibenconazole_cis_CONF39_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208721 |
| 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 | 1.724009 |
| Cl2 | C21 | 1.733492 |
| Cl3 | C24 | 1.731047 |
| S4 | C10 | 1.820022 |
| S4 | C11 | 1.749561 |
| N5 | C9 | 1.435929 |
| N5 | C18 | 1.334900 |
| N5 | N7 | 1.334638 |
| N6 | C15 | 1.386113 |
| N6 | C11 | 1.261739 |
| N7 | C25 | 1.306141 |
| N8 | C25 | 1.347845 |
| N8 | C18 | 1.308695 |
| C9 | C11 | 1.515288 |
| C9 | H26 | 1.091096 |
| C9 | H27 | 1.090782 |
| C10 | C12 | 1.497925 |
| C10 | H29 | 1.091094 |
| C10 | H28 | 1.088173 |
| C12 | C14 | 1.392679 |
| C12 | C13 | 1.390291 |
| C13 | C16 | 1.387728 |
| C13 | H30 | 1.081133 |
| C14 | C17 | 1.384863 |
| C14 | H31 | 1.083209 |
| C15 | C19 | 1.395249 |
| C15 | C20 | 1.394777 |
| C16 | C21 | 1.384232 |
| C16 | H32 | 1.081291 |
| C17 | C21 | 1.387236 |
| C17 | H33 | 1.081310 |
| C18 | H34 | 1.078335 |
| C19 | C22 | 1.384195 |
| C20 | C23 | 1.383558 |
| C20 | H35 | 1.082570 |
| C22 | C24 | 1.384444 |
| C22 | H36 | 1.081040 |
| C23 | C24 | 1.384957 |
| C23 | H37 | 1.080997 |
| C25 | H38 | 1.078448 |
Solvation input
| CPCM Dielectric | -0.03365184Eh |
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 | -2653.52996096 | Eh |
| Nuclear Repulsion | 2781.98687959 | Eh |
| Electronic Energy | -5435.51684055 | Eh |
| One Electron Energy | -9179.74332857 | Eh |
| Two Electron Energy | 3744.22648801 | Eh |
| Potential Energy | -5300.77968587 | Eh |
| Kinetic Energy | 2647.24972491 | Eh |
| Virial Ratio | 2.00237236 | |
| Dispersion correction | -0.025784699 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.87231 | -6.91390 | 1.95841 |
| y | -12.82300 | 11.91959 | -0.90340 |
| z | 5.29571 | -4.19025 | 1.10546 |
| μ [Debye] | 6.16014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52996096 | Eh |
| Final Single Point Energy | -2653.55574566 | |
| CPCM Dielectric | -0.03365184 | Eh |
| Nuclear Repulsion | 2781.98687959 | Eh |
| Dispersion correction | -0.025784699 | Eh |
Report data
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