GENERAL INFO
| Title: | imibenconazole_trans_CONF26_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436759 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.727838 |
| Cl2 | C21 | 1.734058 |
| Cl3 | C24 | 1.730385 |
| S4 | C11 | 1.749467 |
| S4 | C10 | 1.816744 |
| N5 | C9 | 1.436221 |
| N5 | N7 | 1.336144 |
| N5 | C18 | 1.334323 |
| N6 | C15 | 1.388031 |
| N6 | C11 | 1.263928 |
| N7 | C25 | 1.306522 |
| N8 | C25 | 1.346823 |
| N8 | C18 | 1.308457 |
| C9 | H26 | 1.090341 |
| C9 | H27 | 1.088761 |
| C9 | C11 | 1.513871 |
| C10 | H29 | 1.088675 |
| C10 | C12 | 1.500341 |
| C10 | H28 | 1.091989 |
| C12 | C13 | 1.391183 |
| C12 | C14 | 1.389661 |
| C13 | H30 | 1.083034 |
| C13 | C16 | 1.385348 |
| C14 | C17 | 1.386417 |
| C14 | H31 | 1.081977 |
| C15 | C20 | 1.393313 |
| C15 | C19 | 1.398329 |
| C16 | H32 | 1.081371 |
| C16 | C21 | 1.386013 |
| C17 | H33 | 1.081425 |
| C17 | C21 | 1.383810 |
| C18 | H34 | 1.078778 |
| C19 | C22 | 1.385299 |
| C20 | C23 | 1.383370 |
| C20 | H35 | 1.081623 |
| C22 | C24 | 1.384177 |
| C22 | H36 | 1.081159 |
| C23 | C24 | 1.385652 |
| C23 | H37 | 1.081003 |
| C25 | H38 | 1.078375 |
Solvation input
| CPCM Dielectric | -0.02959559Eh |
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 | -2653.52937717 | Eh |
| Nuclear Repulsion | 2793.15606417 | Eh |
| Electronic Energy | -5446.68544134 | Eh |
| One Electron Energy | -9201.68866570 | Eh |
| Two Electron Energy | 3755.00322436 | Eh |
| Potential Energy | -5300.78620039 | Eh |
| Kinetic Energy | 2647.25682322 | Eh |
| Virial Ratio | 2.00236945 | |
| Dispersion correction | -0.024722335 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.20179 | 0.19877 | 0.40057 |
| y | 14.92374 | -15.50676 | -0.58302 |
| z | 13.65422 | -12.04911 | 1.60511 |
| μ [Debye] | 4.45849 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52937717 | Eh |
| Final Single Point Energy | -2653.55409951 | |
| CPCM Dielectric | -0.02959559 | Eh |
| Nuclear Repulsion | 2793.15606417 | Eh |
| Dispersion correction | -0.024722335 | Eh |
Report data
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