GENERAL INFO
| Title: | fluthiacet-methyl_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363604 |
| 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 | 1.727476 |
| S2 | C15 | 1.765082 |
| S2 | C16 | 1.776731 |
| S3 | C23 | 1.796168 |
| S3 | C20 | 1.762770 |
| F4 | C19 | 1.336748 |
| O5 | C16 | 1.210396 |
| O6 | C24 | 1.322709 |
| O6 | C25 | 1.430887 |
| O7 | C24 | 1.203863 |
| N8 | C15 | 1.363416 |
| N8 | C13 | 1.466397 |
| N8 | N9 | 1.393840 |
| N9 | C14 | 1.460201 |
| N9 | C16 | 1.342262 |
| N10 | C15 | 1.272207 |
| N10 | C17 | 1.383942 |
| C11 | H27 | 1.090219 |
| C11 | H26 | 1.092655 |
| C11 | C12 | 1.519961 |
| C11 | C13 | 1.515569 |
| C12 | H28 | 1.092614 |
| C12 | C14 | 1.515644 |
| C12 | H29 | 1.090205 |
| C13 | H31 | 1.093950 |
| C13 | H30 | 1.085394 |
| C14 | H33 | 1.092868 |
| C14 | H32 | 1.086610 |
| C17 | C19 | 1.392769 |
| C17 | C18 | 1.394926 |
| C18 | H34 | 1.082228 |
| C18 | C20 | 1.391663 |
| C19 | C21 | 1.374930 |
| C20 | C22 | 1.392769 |
| C21 | H35 | 1.081964 |
| C21 | C22 | 1.385742 |
| C23 | C24 | 1.512024 |
| C23 | H36 | 1.090174 |
| C23 | H37 | 1.094890 |
| C25 | H39 | 1.089413 |
| C25 | H40 | 1.090025 |
| C25 | H38 | 1.085744 |
Solvation input
| CPCM Dielectric | -0.04451111Eh |
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 | -2327.13715024 | Eh |
| Nuclear Repulsion | 2795.84203479 | Eh |
| Electronic Energy | -5122.97918503 | Eh |
| One Electron Energy | -8761.85868212 | Eh |
| Two Electron Energy | 3638.87949710 | Eh |
| Potential Energy | -4647.98141789 | Eh |
| Kinetic Energy | 2320.84426765 | Eh |
| Virial Ratio | 2.00271146 | |
| Dispersion correction | -0.022080728 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.62564 | -35.08791 | 3.53773 |
| y | 10.10612 | -10.16669 | -0.06057 |
| z | -5.23774 | 3.51825 | -1.71949 |
| μ [Debye] | 9.99927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13715024 | Eh |
| Final Single Point Energy | -2327.15923097 | |
| CPCM Dielectric | -0.04451111 | Eh |
| Nuclear Repulsion | 2795.84203479 | Eh |
| Dispersion correction | -0.022080728 | Eh |
Report data
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