GENERAL INFO
| Title: | fluthiacet-methyl_CONF51_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363561 |
| 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 | 1.722934 |
| S2 | C15 | 1.768459 |
| S2 | C16 | 1.778574 |
| S3 | C20 | 1.767222 |
| S3 | C23 | 1.823893 |
| F4 | C19 | 1.333945 |
| O5 | C16 | 1.209424 |
| O6 | C24 | 1.322090 |
| O6 | C25 | 1.429190 |
| O7 | C24 | 1.207211 |
| N8 | N9 | 1.392130 |
| N8 | C15 | 1.360070 |
| N8 | C13 | 1.463119 |
| N9 | C16 | 1.344104 |
| N9 | C14 | 1.462659 |
| N10 | C17 | 1.380037 |
| N10 | C15 | 1.271756 |
| C11 | H26 | 1.092804 |
| C11 | H27 | 1.090254 |
| C11 | C13 | 1.515270 |
| C11 | C12 | 1.518736 |
| C12 | H28 | 1.092676 |
| C12 | H29 | 1.090281 |
| C12 | C14 | 1.515233 |
| C13 | H30 | 1.085655 |
| C13 | H31 | 1.093900 |
| C14 | H33 | 1.092983 |
| C14 | H32 | 1.086616 |
| C17 | C18 | 1.394769 |
| C17 | C19 | 1.396273 |
| C18 | H34 | 1.082299 |
| C18 | C20 | 1.392880 |
| C19 | C21 | 1.375417 |
| C20 | C22 | 1.391799 |
| C21 | C22 | 1.385707 |
| C21 | H35 | 1.082022 |
| C23 | C24 | 1.502611 |
| C23 | H37 | 1.090247 |
| C23 | H36 | 1.087704 |
| C25 | H39 | 1.084943 |
| C25 | H38 | 1.088893 |
| C25 | H40 | 1.088821 |
Solvation input
| CPCM Dielectric | -0.04148932Eh |
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 | -2327.13435438 | Eh |
| Nuclear Repulsion | 2782.70313397 | Eh |
| Electronic Energy | -5109.83748835 | Eh |
| One Electron Energy | -8735.29509508 | Eh |
| Two Electron Energy | 3625.45760672 | Eh |
| Potential Energy | -4647.98276987 | Eh |
| Kinetic Energy | 2320.84841549 | Eh |
| Virial Ratio | 2.00270847 | |
| Dispersion correction | -0.022500116 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.90017 | -30.09759 | 1.80258 |
| y | 0.78139 | -2.89579 | -2.11440 |
| z | -1.47530 | 0.67457 | -0.80073 |
| μ [Debye] | 7.34978 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13435438 | Eh |
| Final Single Point Energy | -2327.1568545 | |
| CPCM Dielectric | -0.04148932 | Eh |
| Nuclear Repulsion | 2782.70313397 | Eh |
| Dispersion correction | -0.022500116 | Eh |
Report data
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