GENERAL INFO
| Title: | imibenconazole_trans_CONF95_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208483 |
| 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 | 1.726537 |
| Cl2 | C21 | 1.732059 |
| Cl3 | C24 | 1.731274 |
| S4 | C10 | 1.819039 |
| S4 | C11 | 1.747295 |
| N5 | C9 | 1.439324 |
| N5 | N7 | 1.336480 |
| N5 | C18 | 1.335204 |
| N6 | C15 | 1.391012 |
| N6 | C11 | 1.264763 |
| N7 | C25 | 1.305758 |
| N8 | C25 | 1.348288 |
| N8 | C18 | 1.308882 |
| C9 | C11 | 1.518165 |
| C9 | H27 | 1.090825 |
| C9 | H26 | 1.089756 |
| C10 | C12 | 1.497857 |
| C10 | H29 | 1.089167 |
| C10 | H28 | 1.088782 |
| C12 | C14 | 1.391354 |
| C12 | C13 | 1.391283 |
| C13 | C16 | 1.386473 |
| C13 | H30 | 1.082925 |
| C14 | C17 | 1.385951 |
| C14 | H31 | 1.082898 |
| C15 | C19 | 1.394655 |
| C15 | C20 | 1.392391 |
| C16 | C21 | 1.386008 |
| C16 | H32 | 1.081295 |
| C17 | C21 | 1.386074 |
| C17 | H33 | 1.081278 |
| C18 | H34 | 1.078566 |
| C19 | C22 | 1.383896 |
| C20 | C23 | 1.383523 |
| C20 | H35 | 1.082144 |
| C22 | C24 | 1.384434 |
| C22 | H36 | 1.081035 |
| C23 | C24 | 1.384552 |
| C23 | H37 | 1.080996 |
| C25 | H38 | 1.078425 |
Solvation input
| CPCM Dielectric | -0.03171712Eh |
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 | -2653.53034721 | Eh |
| Nuclear Repulsion | 2635.93023517 | Eh |
| Electronic Energy | -5289.46058238 | Eh |
| One Electron Energy | -8887.51536336 | Eh |
| Two Electron Energy | 3598.05478098 | Eh |
| Potential Energy | -5300.75759069 | Eh |
| Kinetic Energy | 2647.22724348 | Eh |
| Virial Ratio | 2.00238102 | |
| Dispersion correction | -0.023000548 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.30686 | 3.04958 | -1.25728 |
| y | 9.28530 | -8.26631 | 1.01900 |
| z | -3.90272 | 2.94407 | -0.95865 |
| μ [Debye] | 4.78109 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53034721 | Eh |
| Final Single Point Energy | -2653.55334776 | |
| CPCM Dielectric | -0.03171712 | Eh |
| Nuclear Repulsion | 2635.93023517 | Eh |
| Dispersion correction | -0.023000548 | Eh |
Report data
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