GENERAL INFO
| Title: | fluthiacet-methyl_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363583 |
| 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 | 1.727116 |
| S2 | C16 | 1.780857 |
| S2 | C15 | 1.763015 |
| S3 | C20 | 1.762148 |
| S3 | C23 | 1.804362 |
| F4 | C19 | 1.339523 |
| O5 | C16 | 1.209280 |
| O6 | C24 | 1.316848 |
| O6 | C25 | 1.431032 |
| O7 | C24 | 1.207436 |
| N8 | C15 | 1.361361 |
| N8 | C13 | 1.464267 |
| N8 | N9 | 1.393949 |
| N9 | C14 | 1.459812 |
| N9 | C16 | 1.343705 |
| N10 | C15 | 1.271969 |
| N10 | C17 | 1.389585 |
| C11 | H26 | 1.092450 |
| C11 | H27 | 1.089769 |
| C11 | C13 | 1.515202 |
| C11 | C12 | 1.520082 |
| C12 | H29 | 1.089896 |
| C12 | H28 | 1.092564 |
| C12 | C14 | 1.515913 |
| C13 | H30 | 1.085487 |
| C13 | H31 | 1.094077 |
| C14 | H32 | 1.086364 |
| C14 | H33 | 1.092928 |
| C17 | C18 | 1.390786 |
| C17 | C19 | 1.391527 |
| C18 | H34 | 1.081696 |
| C18 | C20 | 1.390566 |
| C19 | C21 | 1.376487 |
| C20 | C22 | 1.394504 |
| C21 | H35 | 1.081999 |
| C21 | C22 | 1.384667 |
| C23 | H37 | 1.088515 |
| C23 | C24 | 1.510649 |
| C23 | H36 | 1.094355 |
| C25 | H40 | 1.088854 |
| C25 | H38 | 1.085161 |
| C25 | H39 | 1.089730 |
Solvation input
| CPCM Dielectric | -0.04088114Eh |
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 | -2327.13674981 | Eh |
| Nuclear Repulsion | 2785.76291392 | Eh |
| Electronic Energy | -5112.89966373 | Eh |
| One Electron Energy | -8741.51001103 | Eh |
| Two Electron Energy | 3628.61034730 | Eh |
| Potential Energy | -4647.99398406 | Eh |
| Kinetic Energy | 2320.85723425 | Eh |
| Virial Ratio | 2.00270569 | |
| Dispersion correction | -0.021610668 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.36337 | -30.63081 | 1.73257 |
| y | 11.50863 | -11.51115 | -0.00252 |
| z | 12.02723 | -10.51583 | 1.51141 |
| μ [Debye] | 5.84401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13674981 | Eh |
| Final Single Point Energy | -2327.15836048 | |
| CPCM Dielectric | -0.04088114 | Eh |
| Nuclear Repulsion | 2785.76291392 | Eh |
| Dispersion correction | -0.021610668 | Eh |
Report data
This HTML file
