GENERAL INFO
| Title: | fluthiacet-methyl_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363593 |
| 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 | 1.727685 |
| S2 | C16 | 1.776359 |
| S2 | C15 | 1.767415 |
| S3 | C23 | 1.796807 |
| S3 | C20 | 1.762809 |
| F4 | C19 | 1.337782 |
| O5 | C16 | 1.209937 |
| O6 | C24 | 1.323391 |
| O6 | C25 | 1.430833 |
| O7 | C24 | 1.203799 |
| N8 | C15 | 1.358895 |
| N8 | C13 | 1.463614 |
| N8 | N9 | 1.393639 |
| N9 | C14 | 1.461487 |
| N9 | C16 | 1.345249 |
| N10 | C15 | 1.272352 |
| N10 | C17 | 1.385886 |
| C11 | C12 | 1.519443 |
| C11 | C13 | 1.515284 |
| C11 | H27 | 1.090136 |
| C11 | H26 | 1.092851 |
| C12 | C14 | 1.516042 |
| C12 | H28 | 1.092540 |
| C12 | H29 | 1.090109 |
| C13 | H31 | 1.093943 |
| C13 | H30 | 1.085828 |
| C14 | H32 | 1.086605 |
| C14 | H33 | 1.093097 |
| C17 | C18 | 1.394402 |
| C17 | C19 | 1.391943 |
| C18 | H34 | 1.081838 |
| C18 | C20 | 1.390703 |
| C19 | C21 | 1.375931 |
| C20 | C22 | 1.393123 |
| C21 | C22 | 1.385711 |
| C21 | H35 | 1.082013 |
| C23 | C24 | 1.512044 |
| C23 | H37 | 1.090248 |
| C23 | H36 | 1.095070 |
| C25 | H40 | 1.089311 |
| C25 | H39 | 1.089917 |
| C25 | H38 | 1.085677 |
Solvation input
| CPCM Dielectric | -0.04534014Eh |
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 | -2327.13728269 | Eh |
| Nuclear Repulsion | 2797.16874997 | Eh |
| Electronic Energy | -5124.30603265 | Eh |
| One Electron Energy | -8764.48270779 | Eh |
| Two Electron Energy | 3640.17667514 | Eh |
| Potential Energy | -4647.97296437 | Eh |
| Kinetic Energy | 2320.83568168 | Eh |
| Virial Ratio | 2.00271523 | |
| Dispersion correction | -0.022149984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.53732 | -34.93836 | 3.59896 |
| y | 9.90288 | -10.08381 | -0.18093 |
| z | 9.71368 | -7.60062 | 2.11305 |
| μ [Debye] | 10.61798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13728269 | Eh |
| Final Single Point Energy | -2327.15943267 | |
| CPCM Dielectric | -0.04534014 | Eh |
| Nuclear Repulsion | 2797.16874997 | Eh |
| Dispersion correction | -0.022149984 | Eh |
Report data
This HTML file
