GENERAL INFO
| Title: | imibenconazole_trans_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208499 |
| 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 | 1.729725 |
| Cl2 | C21 | 1.732694 |
| Cl3 | C24 | 1.731055 |
| S4 | C10 | 1.818679 |
| S4 | C11 | 1.749369 |
| N5 | C9 | 1.435078 |
| N5 | N7 | 1.335158 |
| N5 | C18 | 1.333317 |
| N6 | C15 | 1.388707 |
| N6 | C11 | 1.264153 |
| N7 | C25 | 1.306689 |
| N8 | C25 | 1.346303 |
| N8 | C18 | 1.308253 |
| C9 | C11 | 1.513705 |
| C9 | H27 | 1.091034 |
| C9 | H26 | 1.090711 |
| C10 | C12 | 1.497376 |
| C10 | H29 | 1.089303 |
| C10 | H28 | 1.089117 |
| C12 | C14 | 1.392626 |
| C12 | C13 | 1.389578 |
| C13 | C16 | 1.388112 |
| C13 | H30 | 1.082745 |
| C14 | C17 | 1.384259 |
| C14 | H31 | 1.082979 |
| C15 | C19 | 1.395553 |
| C15 | C20 | 1.394910 |
| C16 | C21 | 1.384588 |
| C16 | H32 | 1.081211 |
| C17 | C21 | 1.387208 |
| C17 | H33 | 1.081169 |
| C18 | H34 | 1.078738 |
| C19 | C22 | 1.385560 |
| C20 | C23 | 1.381619 |
| C20 | H35 | 1.081187 |
| C22 | C24 | 1.382451 |
| C22 | H36 | 1.080949 |
| C23 | C24 | 1.385568 |
| C23 | H37 | 1.080858 |
| C25 | H38 | 1.078480 |
Solvation input
| CPCM Dielectric | -0.02993166Eh |
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 | -2653.53167112 | Eh |
| Nuclear Repulsion | 2631.41072706 | Eh |
| Electronic Energy | -5284.94239817 | Eh |
| One Electron Energy | -8878.46478080 | Eh |
| Two Electron Energy | 3593.52238263 | Eh |
| Potential Energy | -5300.77600752 | Eh |
| Kinetic Energy | 2647.24433640 | Eh |
| Virial Ratio | 2.00237505 | |
| Dispersion correction | -0.022645804 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.19459 | 3.48646 | -0.70812 |
| y | 6.14304 | -5.95948 | 0.18356 |
| z | -3.44898 | 4.34043 | 0.89145 |
| μ [Debye] | 2.93114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53167112 | Eh |
| Final Single Point Energy | -2653.55431692 | |
| CPCM Dielectric | -0.02993166 | Eh |
| Nuclear Repulsion | 2631.41072706 | Eh |
| Dispersion correction | -0.022645804 | Eh |
Report data
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