GENERAL INFO
| Title: | fluthiacet-methyl_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363568 |
| 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 | 1.723885 |
| S2 | C16 | 1.779269 |
| S2 | C15 | 1.766315 |
| S3 | C20 | 1.767165 |
| S3 | C23 | 1.826669 |
| F4 | C19 | 1.334203 |
| O5 | C16 | 1.210099 |
| O6 | C25 | 1.429489 |
| O6 | C24 | 1.322321 |
| O7 | C24 | 1.207628 |
| N8 | N9 | 1.394712 |
| N8 | C15 | 1.362478 |
| N8 | C13 | 1.466128 |
| N9 | C14 | 1.459810 |
| N9 | C16 | 1.342110 |
| N10 | C17 | 1.384534 |
| N10 | C15 | 1.272581 |
| C11 | C12 | 1.518932 |
| C11 | H27 | 1.092536 |
| C11 | H26 | 1.089965 |
| C11 | C13 | 1.515094 |
| C12 | C14 | 1.515068 |
| C12 | H29 | 1.092481 |
| C12 | H28 | 1.090045 |
| C13 | H30 | 1.093567 |
| C13 | H31 | 1.085201 |
| C14 | H32 | 1.092631 |
| C14 | H33 | 1.086257 |
| C17 | C18 | 1.391638 |
| C17 | C19 | 1.395098 |
| C18 | H34 | 1.083417 |
| C18 | C20 | 1.391441 |
| C19 | C21 | 1.375491 |
| C20 | C22 | 1.390984 |
| C21 | C22 | 1.387394 |
| C21 | H35 | 1.081971 |
| C23 | H37 | 1.088893 |
| C23 | H36 | 1.089706 |
| C23 | C24 | 1.503316 |
| C25 | H40 | 1.085754 |
| C25 | H38 | 1.089594 |
| C25 | H39 | 1.089944 |
Solvation input
| CPCM Dielectric | -0.04308996Eh |
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 | -2327.13575218 | Eh |
| Nuclear Repulsion | 2792.12136350 | Eh |
| Electronic Energy | -5119.25711568 | Eh |
| One Electron Energy | -8753.65450992 | Eh |
| Two Electron Energy | 3634.39739424 | Eh |
| Potential Energy | -4647.99353566 | Eh |
| Kinetic Energy | 2320.85778349 | Eh |
| Virial Ratio | 2.00270502 | |
| Dispersion correction | -0.023078357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.94699 | -29.32397 | 3.62301 |
| y | -0.72380 | -1.25222 | -1.97602 |
| z | -0.72111 | 0.65098 | -0.07013 |
| μ [Debye] | 10.49113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13575218 | Eh |
| Final Single Point Energy | -2327.15883054 | |
| CPCM Dielectric | -0.04308996 | Eh |
| Nuclear Repulsion | 2792.1213635 | Eh |
| Dispersion correction | -0.023078357 | Eh |
Report data
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