GENERAL INFO
| Title: | fluthiacet-methyl_CONF63_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363551 |
| 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 | 1.728228 |
| S2 | C16 | 1.779779 |
| S2 | C15 | 1.761669 |
| S3 | C20 | 1.762317 |
| S3 | C23 | 1.804316 |
| F4 | C19 | 1.340145 |
| O5 | C16 | 1.209804 |
| O6 | C25 | 1.430861 |
| O6 | C24 | 1.318800 |
| O7 | C24 | 1.207685 |
| N8 | C13 | 1.464596 |
| N8 | N9 | 1.393735 |
| N8 | C15 | 1.361735 |
| N9 | C16 | 1.343925 |
| N9 | C14 | 1.461289 |
| N10 | C15 | 1.272184 |
| N10 | C17 | 1.385121 |
| C11 | H26 | 1.090365 |
| C11 | C13 | 1.515119 |
| C11 | C12 | 1.519379 |
| C11 | H27 | 1.092795 |
| C12 | H28 | 1.090214 |
| C12 | H29 | 1.092741 |
| C12 | C14 | 1.516096 |
| C13 | H31 | 1.085647 |
| C13 | H30 | 1.094185 |
| C14 | H32 | 1.093081 |
| C14 | H33 | 1.086594 |
| C17 | C19 | 1.391979 |
| C17 | C18 | 1.394212 |
| C18 | H34 | 1.080183 |
| C18 | C20 | 1.389011 |
| C19 | C21 | 1.377007 |
| C20 | C22 | 1.396439 |
| C21 | H35 | 1.082028 |
| C21 | C22 | 1.382124 |
| C23 | C24 | 1.508396 |
| C23 | H36 | 1.094041 |
| C23 | H37 | 1.088895 |
| C25 | H39 | 1.089588 |
| C25 | H40 | 1.089278 |
| C25 | H38 | 1.085296 |
Solvation input
| CPCM Dielectric | -0.04079661Eh |
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 | -2327.13701801 | Eh |
| Nuclear Repulsion | 2692.59617460 | Eh |
| Electronic Energy | -5019.73319261 | Eh |
| One Electron Energy | -8555.27816373 | Eh |
| Two Electron Energy | 3535.54497112 | Eh |
| Potential Energy | -4647.97621555 | Eh |
| Kinetic Energy | 2320.83919754 | Eh |
| Virial Ratio | 2.00271360 | |
| Dispersion correction | -0.019479624 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.51092 | -26.30014 | 1.21078 |
| y | 19.00136 | -17.52696 | 1.47440 |
| z | -19.14103 | 16.98536 | -2.15567 |
| μ [Debye] | 7.31700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13701801 | Eh |
| Final Single Point Energy | -2327.15649763 | |
| CPCM Dielectric | -0.04079661 | Eh |
| Nuclear Repulsion | 2692.5961746 | Eh |
| Dispersion correction | -0.019479624 | Eh |
Report data
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