GENERAL INFO
| Title: | fluthiacet-methyl_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363609 |
| 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 | 1.724060 |
| S2 | C15 | 1.765149 |
| S2 | C16 | 1.783545 |
| S3 | C23 | 1.823827 |
| S3 | C20 | 1.768774 |
| F4 | C19 | 1.336062 |
| O5 | C16 | 1.205949 |
| O6 | C24 | 1.321736 |
| O6 | C25 | 1.427601 |
| O7 | C24 | 1.205600 |
| N8 | C15 | 1.360886 |
| N8 | N9 | 1.391373 |
| N8 | C13 | 1.462476 |
| N9 | C16 | 1.345943 |
| N9 | C14 | 1.459753 |
| N10 | C15 | 1.267520 |
| N10 | C17 | 1.383815 |
| C11 | H27 | 1.093192 |
| C11 | H26 | 1.090524 |
| C11 | C13 | 1.516109 |
| C11 | C12 | 1.519888 |
| C12 | H29 | 1.093120 |
| C12 | H28 | 1.090549 |
| C12 | C14 | 1.516857 |
| C13 | H30 | 1.094817 |
| C13 | H31 | 1.086392 |
| C14 | H33 | 1.087038 |
| C14 | H32 | 1.093842 |
| C17 | C18 | 1.391192 |
| C17 | C19 | 1.394708 |
| C18 | H34 | 1.082440 |
| C18 | C20 | 1.390266 |
| C19 | C21 | 1.377046 |
| C20 | C22 | 1.394229 |
| C21 | C22 | 1.385766 |
| C21 | H35 | 1.082122 |
| C23 | C24 | 1.502147 |
| C23 | H36 | 1.088419 |
| C23 | H37 | 1.090776 |
| C25 | H38 | 1.089803 |
| C25 | H40 | 1.086028 |
| C25 | H39 | 1.089770 |
Solvation input
| CPCM Dielectric | -0.03382737Eh |
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 | -2327.14241859 | Eh |
| Nuclear Repulsion | 2702.78078304 | Eh |
| Electronic Energy | -5029.92320163 | Eh |
| One Electron Energy | -8576.14837499 | Eh |
| Two Electron Energy | 3546.22517336 | Eh |
| Potential Energy | -4648.01532045 | Eh |
| Kinetic Energy | 2320.87290185 | Eh |
| Virial Ratio | 2.00270136 | |
| Dispersion correction | -0.020996305 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.41159 | -21.70637 | 1.70522 |
| y | 15.27924 | -13.37639 | 1.90285 |
| z | -6.11641 | 5.37911 | -0.73730 |
| μ [Debye] | 6.75956 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14241859 | Eh |
| Final Single Point Energy | -2327.1634149 | |
| CPCM Dielectric | -0.03382737 | Eh |
| Nuclear Repulsion | 2702.78078304 | Eh |
| Dispersion correction | -0.020996305 | Eh |
Report data
This HTML file
