GENERAL INFO
| Title: | imibenconazole_trans_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208501 |
| 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 | 1.720976 |
| Cl2 | C21 | 1.733173 |
| Cl3 | C24 | 1.730004 |
| S4 | C10 | 1.812756 |
| S4 | C11 | 1.765829 |
| N5 | C9 | 1.436911 |
| N5 | N7 | 1.334694 |
| N5 | C18 | 1.332619 |
| N6 | C15 | 1.382952 |
| N6 | C11 | 1.265171 |
| N7 | C25 | 1.307137 |
| N8 | C25 | 1.346010 |
| N8 | C18 | 1.309594 |
| C9 | C11 | 1.514562 |
| C9 | H27 | 1.091252 |
| C9 | H26 | 1.087682 |
| C10 | C12 | 1.501427 |
| C10 | H29 | 1.093622 |
| C10 | H28 | 1.088117 |
| C12 | C14 | 1.391419 |
| C12 | C13 | 1.390036 |
| C13 | C16 | 1.386289 |
| C13 | H30 | 1.082786 |
| C14 | C17 | 1.385052 |
| C14 | H31 | 1.083121 |
| C15 | C19 | 1.396978 |
| C15 | C20 | 1.394427 |
| C16 | C21 | 1.384251 |
| C16 | H32 | 1.081366 |
| C17 | C21 | 1.384788 |
| C17 | H33 | 1.081274 |
| C18 | H34 | 1.078650 |
| C19 | C22 | 1.382864 |
| C20 | C23 | 1.384209 |
| C20 | H35 | 1.082688 |
| C22 | C24 | 1.385106 |
| C22 | H36 | 1.080900 |
| C23 | C24 | 1.385022 |
| C23 | H37 | 1.080930 |
| C25 | H38 | 1.078631 |
Solvation input
| CPCM Dielectric | -0.03312898Eh |
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 | -2653.52616108 | Eh |
| Nuclear Repulsion | 2829.88347925 | Eh |
| Electronic Energy | -5483.40964033 | Eh |
| One Electron Energy | -9275.57249739 | Eh |
| Two Electron Energy | 3792.16285706 | Eh |
| Potential Energy | -5300.77865512 | Eh |
| Kinetic Energy | 2647.25249405 | Eh |
| Virial Ratio | 2.00236988 | |
| Dispersion correction | -0.027129364 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.15031 | -6.47483 | 1.67548 |
| y | 20.62026 | -20.06864 | 0.55162 |
| z | -4.47491 | 2.52939 | -1.94552 |
| μ [Debye] | 6.67509 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52616108 | Eh |
| Final Single Point Energy | -2653.55329044 | |
| CPCM Dielectric | -0.03312898 | Eh |
| Nuclear Repulsion | 2829.88347925 | Eh |
| Dispersion correction | -0.027129364 | Eh |
Report data
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