GENERAL INFO
| Title: | fluthiacet-methyl_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363666 |
| 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 | 1.723808 |
| S2 | C16 | 1.781711 |
| S2 | C15 | 1.768001 |
| S3 | C20 | 1.768016 |
| S3 | C23 | 1.823745 |
| F4 | C19 | 1.333899 |
| O5 | C16 | 1.206206 |
| O6 | C24 | 1.322153 |
| O6 | C25 | 1.426973 |
| O7 | C24 | 1.204863 |
| N8 | N9 | 1.391529 |
| N8 | C15 | 1.361504 |
| N8 | C13 | 1.463181 |
| N9 | C16 | 1.345806 |
| N9 | C14 | 1.460016 |
| N10 | C15 | 1.268228 |
| N10 | C17 | 1.378523 |
| C11 | H27 | 1.090747 |
| C11 | C13 | 1.515838 |
| C11 | C12 | 1.520227 |
| C11 | H26 | 1.093264 |
| C12 | H29 | 1.090608 |
| C12 | H28 | 1.093140 |
| C12 | C14 | 1.515986 |
| C13 | H30 | 1.086195 |
| C13 | H31 | 1.094839 |
| C14 | H33 | 1.093952 |
| C14 | H32 | 1.086968 |
| C17 | C19 | 1.397004 |
| C17 | C18 | 1.391973 |
| C18 | H34 | 1.083199 |
| C18 | C20 | 1.392699 |
| C19 | C21 | 1.374058 |
| C20 | C22 | 1.390942 |
| C21 | H35 | 1.082002 |
| C21 | C22 | 1.388649 |
| C23 | C24 | 1.503578 |
| C23 | H37 | 1.089113 |
| C23 | H36 | 1.090457 |
| C25 | H38 | 1.090354 |
| C25 | H39 | 1.090417 |
| C25 | H40 | 1.086483 |
Solvation input
| CPCM Dielectric | -0.03584276Eh |
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 | -2327.14158712 | Eh |
| Nuclear Repulsion | 2737.82159782 | Eh |
| Electronic Energy | -5064.96318494 | Eh |
| One Electron Energy | -8645.16326642 | Eh |
| Two Electron Energy | 3580.20008148 | Eh |
| Potential Energy | -4648.01779402 | Eh |
| Kinetic Energy | 2320.87620691 | Eh |
| Virial Ratio | 2.00269958 | |
| Dispersion correction | -0.021826731 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.00928 | -25.87474 | 3.13455 |
| y | 0.17114 | -1.22820 | -1.05706 |
| z | -18.34682 | 15.86783 | -2.47899 |
| μ [Debye] | 10.50724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14158712 | Eh |
| Final Single Point Energy | -2327.16341385 | |
| CPCM Dielectric | -0.03584276 | Eh |
| Nuclear Repulsion | 2737.82159782 | Eh |
| Dispersion correction | -0.021826731 | Eh |
Report data
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