GENERAL INFO
| Title: | fluthiacet-methyl_CONF65_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363549 |
| 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 | 1.724285 |
| S2 | C16 | 1.779844 |
| S2 | C15 | 1.763987 |
| S3 | C23 | 1.822770 |
| S3 | C20 | 1.767417 |
| F4 | C19 | 1.333874 |
| O5 | C16 | 1.210340 |
| O6 | C24 | 1.321807 |
| O6 | C25 | 1.429686 |
| O7 | C24 | 1.208433 |
| N8 | N9 | 1.394045 |
| N8 | C15 | 1.362215 |
| N8 | C13 | 1.465303 |
| N9 | C16 | 1.343522 |
| N9 | C14 | 1.460900 |
| N10 | C15 | 1.271560 |
| N10 | C17 | 1.384288 |
| C11 | H27 | 1.090296 |
| C11 | C13 | 1.515064 |
| C11 | C12 | 1.519705 |
| C11 | H26 | 1.092850 |
| C12 | H29 | 1.090149 |
| C12 | H28 | 1.092775 |
| C12 | C14 | 1.515942 |
| C13 | H30 | 1.085575 |
| C13 | H31 | 1.094233 |
| C14 | H33 | 1.093209 |
| C14 | H32 | 1.086653 |
| C17 | C18 | 1.391286 |
| C17 | C19 | 1.394363 |
| C18 | H34 | 1.083362 |
| C18 | C20 | 1.392854 |
| C19 | C21 | 1.375390 |
| C20 | C22 | 1.392209 |
| C21 | C22 | 1.387590 |
| C21 | H35 | 1.081973 |
| C23 | H36 | 1.090657 |
| C23 | C24 | 1.501292 |
| C23 | H37 | 1.088538 |
| C25 | H38 | 1.085954 |
| C25 | H40 | 1.089828 |
| C25 | H39 | 1.089970 |
Solvation input
| CPCM Dielectric | -0.04232408Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.13692523 | Eh |
| Nuclear Repulsion | 2708.17945802 | Eh |
| Electronic Energy | -5035.31638325 | Eh |
| One Electron Energy | -8586.88177788 | Eh |
| Two Electron Energy | 3551.56539463 | Eh |
| Potential Energy | -4647.98512405 | Eh |
| Kinetic Energy | 2320.84819882 | Eh |
| Virial Ratio | 2.00270967 | |
| Dispersion correction | -0.021036850 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.71218 | -21.11133 | 1.60085 |
| y | 2.41535 | -2.32883 | 0.08652 |
| z | -15.76871 | 13.87994 | -1.88877 |
| μ [Debye] | 6.29713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13692523 | Eh |
| Final Single Point Energy | -2327.15796208 | |
| CPCM Dielectric | -0.04232408 | Eh |
| Nuclear Repulsion | 2708.17945802 | Eh |
| Dispersion correction | -0.021036850 | Eh |
Report data
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