GENERAL INFO
| Title: | fluthiacet-methyl_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363639 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H15ClFN3O3S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.723124 |
| S2 | C16 | 1.785469 |
| S2 | C15 | 1.768039 |
| S3 | C20 | 1.767821 |
| S3 | C23 | 1.824331 |
| F4 | C19 | 1.333682 |
| O5 | C16 | 1.205900 |
| O6 | C24 | 1.323256 |
| O6 | C25 | 1.427551 |
| O7 | C24 | 1.204593 |
| N8 | C15 | 1.364618 |
| N8 | N9 | 1.391373 |
| N8 | C13 | 1.464973 |
| N9 | C16 | 1.343958 |
| N9 | C14 | 1.459034 |
| N10 | C17 | 1.377896 |
| N10 | C15 | 1.266876 |
| C11 | H27 | 1.093144 |
| C11 | H26 | 1.090629 |
| C11 | C13 | 1.516262 |
| C11 | C12 | 1.520200 |
| C12 | H29 | 1.093164 |
| C12 | H28 | 1.090561 |
| C12 | C14 | 1.516427 |
| C13 | H30 | 1.095078 |
| C13 | H31 | 1.086059 |
| C14 | H33 | 1.086976 |
| C14 | H32 | 1.093910 |
| C17 | C18 | 1.394357 |
| C17 | C19 | 1.396294 |
| C18 | H34 | 1.082883 |
| C18 | C20 | 1.393547 |
| C19 | C21 | 1.374860 |
| C20 | C22 | 1.391711 |
| C21 | C22 | 1.386417 |
| C21 | H35 | 1.082228 |
| C23 | C24 | 1.503533 |
| C23 | H37 | 1.090565 |
| C23 | H36 | 1.088031 |
| C25 | H40 | 1.086701 |
| C25 | H39 | 1.090483 |
| C25 | H38 | 1.090144 |
Solvation input
| CPCM Dielectric | -0.03349464Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.14181565 | Eh |
| Nuclear Repulsion | 2780.64449185 | Eh |
| Electronic Energy | -5107.78630749 | Eh |
| One Electron Energy | -8731.10931373 | Eh |
| Two Electron Energy | 3623.32300624 | Eh |
| Potential Energy | -4647.99368216 | Eh |
| Kinetic Energy | 2320.85186651 | Eh |
| Virial Ratio | 2.00271019 | |
| Dispersion correction | -0.022505162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.64967 | -29.92895 | 1.72072 |
| y | 0.45941 | -2.46182 | -2.00241 |
| z | -2.89337 | 2.02264 | -0.87073 |
| μ [Debye] | 7.06634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14181565 | Eh |
| Final Single Point Energy | -2327.16432081 | |
| CPCM Dielectric | -0.03349464 | Eh |
| Nuclear Repulsion | 2780.64449185 | Eh |
| Dispersion correction | -0.022505162 | Eh |
Report data
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