GENERAL INFO
| Title: | fluthiacet-methyl_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363611 |
| 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 | 1.723727 |
| S2 | C16 | 1.783255 |
| S2 | C15 | 1.765846 |
| S3 | C20 | 1.767610 |
| S3 | C23 | 1.827895 |
| F4 | C19 | 1.336524 |
| O5 | C16 | 1.206099 |
| O6 | C25 | 1.428228 |
| O6 | C24 | 1.321954 |
| O7 | C24 | 1.204929 |
| N8 | C15 | 1.358690 |
| N8 | N9 | 1.392438 |
| N8 | C13 | 1.461864 |
| N9 | C16 | 1.347045 |
| N9 | C14 | 1.460132 |
| N10 | C15 | 1.268604 |
| N10 | C17 | 1.385667 |
| C11 | H27 | 1.093333 |
| C11 | H26 | 1.090736 |
| C11 | C13 | 1.516002 |
| C11 | C12 | 1.520309 |
| C12 | H29 | 1.093315 |
| C12 | H28 | 1.090578 |
| C12 | C14 | 1.516786 |
| C13 | H31 | 1.086931 |
| C13 | H30 | 1.095066 |
| C14 | H33 | 1.087353 |
| C14 | H32 | 1.094161 |
| C17 | C18 | 1.392047 |
| C17 | C19 | 1.393213 |
| C18 | H34 | 1.082290 |
| C18 | C20 | 1.389495 |
| C19 | C21 | 1.378550 |
| C20 | C22 | 1.393892 |
| C21 | C22 | 1.384175 |
| C21 | H35 | 1.082222 |
| C23 | H37 | 1.088612 |
| C23 | C24 | 1.505318 |
| C23 | H36 | 1.090357 |
| C25 | H38 | 1.086549 |
| C25 | H39 | 1.090314 |
| C25 | H40 | 1.090513 |
Solvation input
| CPCM Dielectric | -0.03299776Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.14138099 | Eh |
| Nuclear Repulsion | 2759.08552293 | Eh |
| Electronic Energy | -5086.22690392 | Eh |
| One Electron Energy | -8687.80926174 | Eh |
| Two Electron Energy | 3601.58235783 | Eh |
| Potential Energy | -4648.00385675 | Eh |
| Kinetic Energy | 2320.86247576 | Eh |
| Virial Ratio | 2.00270542 | |
| Dispersion correction | -0.022581942 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.49887 | -27.61277 | 1.88610 |
| y | 19.98145 | -18.26794 | 1.71351 |
| z | 0.36038 | 0.88544 | 1.24582 |
| μ [Debye] | 7.20973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14138099 | Eh |
| Final Single Point Energy | -2327.16396293 | |
| CPCM Dielectric | -0.03299776 | Eh |
| Nuclear Repulsion | 2759.08552293 | Eh |
| Dispersion correction | -0.022581942 | Eh |
Report data
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