GENERAL INFO
| Title: | fluthiacet-methyl_CONF115_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363595 |
| 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 | 1.723802 |
| S2 | C16 | 1.778443 |
| S2 | C15 | 1.766830 |
| S3 | C23 | 1.824160 |
| S3 | C20 | 1.767862 |
| F4 | C19 | 1.334000 |
| O5 | C16 | 1.209497 |
| O6 | C24 | 1.322136 |
| O6 | C25 | 1.429892 |
| O7 | C24 | 1.207380 |
| N8 | N9 | 1.393517 |
| N8 | C15 | 1.359906 |
| N8 | C13 | 1.464505 |
| N9 | C14 | 1.461031 |
| N9 | C16 | 1.344346 |
| N10 | C15 | 1.272535 |
| N10 | C17 | 1.382373 |
| C11 | H26 | 1.090180 |
| C11 | C13 | 1.515613 |
| C11 | C12 | 1.519413 |
| C11 | H27 | 1.092660 |
| C12 | H29 | 1.092501 |
| C12 | H28 | 1.090046 |
| C12 | C14 | 1.514948 |
| C13 | H30 | 1.094020 |
| C13 | H31 | 1.085425 |
| C14 | H32 | 1.092827 |
| C14 | H33 | 1.086203 |
| C17 | C19 | 1.395735 |
| C17 | C18 | 1.392299 |
| C18 | H34 | 1.083523 |
| C18 | C20 | 1.391839 |
| C19 | C21 | 1.374831 |
| C20 | C22 | 1.391155 |
| C21 | C22 | 1.387689 |
| C21 | H35 | 1.081956 |
| C23 | H36 | 1.089244 |
| C23 | H37 | 1.089545 |
| C23 | C24 | 1.501942 |
| C25 | H38 | 1.090135 |
| C25 | H39 | 1.090243 |
| C25 | H40 | 1.086133 |
Solvation input
| CPCM Dielectric | -0.04357228Eh |
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 | -2327.13574365 | Eh |
| Nuclear Repulsion | 2732.92863770 | Eh |
| Electronic Energy | -5060.06438135 | Eh |
| One Electron Energy | -8635.38576186 | Eh |
| Two Electron Energy | 3575.32138051 | Eh |
| Potential Energy | -4647.99550378 | Eh |
| Kinetic Energy | 2320.85976013 | Eh |
| Virial Ratio | 2.00270416 | |
| Dispersion correction | -0.021722225 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.36919 | -25.15959 | 3.20960 |
| y | 4.44346 | -4.99423 | -0.55077 |
| z | 17.75961 | -14.88664 | 2.87297 |
| μ [Debye] | 11.03821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13574365 | Eh |
| Final Single Point Energy | -2327.15746587 | |
| CPCM Dielectric | -0.04357228 | Eh |
| Nuclear Repulsion | 2732.9286377 | Eh |
| Dispersion correction | -0.021722225 | Eh |
Report data
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