GENERAL INFO
| Title: | fluthiacet-methyl_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363671 |
| 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 | 1.723409 |
| S2 | C16 | 1.781172 |
| S2 | C15 | 1.768815 |
| S3 | C23 | 1.821889 |
| S3 | C20 | 1.766526 |
| F4 | C19 | 1.334044 |
| O5 | C16 | 1.206086 |
| O6 | C24 | 1.322688 |
| O6 | C25 | 1.427825 |
| O7 | C24 | 1.205512 |
| N8 | N9 | 1.392815 |
| N8 | C15 | 1.360549 |
| N8 | C13 | 1.462488 |
| N9 | C14 | 1.460347 |
| N9 | C16 | 1.346713 |
| N10 | C17 | 1.381014 |
| N10 | C15 | 1.269203 |
| C11 | C12 | 1.520357 |
| C11 | H26 | 1.090657 |
| C11 | C13 | 1.516864 |
| C11 | H27 | 1.093067 |
| C12 | H29 | 1.093099 |
| C12 | C14 | 1.516560 |
| C12 | H28 | 1.090718 |
| C13 | H31 | 1.086482 |
| C13 | H30 | 1.094899 |
| C14 | H32 | 1.094215 |
| C14 | H33 | 1.087153 |
| C17 | C18 | 1.393959 |
| C17 | C19 | 1.395316 |
| C18 | H34 | 1.082944 |
| C18 | C20 | 1.391804 |
| C19 | C21 | 1.376053 |
| C20 | C22 | 1.392572 |
| C21 | H35 | 1.082053 |
| C21 | C22 | 1.386471 |
| C23 | C24 | 1.502634 |
| C23 | H36 | 1.091443 |
| C23 | H37 | 1.088214 |
| C25 | H39 | 1.086250 |
| C25 | H38 | 1.089888 |
| C25 | H40 | 1.090018 |
Solvation input
| CPCM Dielectric | -0.03456500Eh |
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 | -2327.14383723 | Eh |
| Nuclear Repulsion | 2723.81022403 | Eh |
| Electronic Energy | -5050.95406126 | Eh |
| One Electron Energy | -8617.67724496 | Eh |
| Two Electron Energy | 3566.72318370 | Eh |
| Potential Energy | -4647.99632478 | Eh |
| Kinetic Energy | 2320.85248755 | Eh |
| Virial Ratio | 2.00271079 | |
| Dispersion correction | -0.020657918 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.62327 | -28.57137 | 2.05190 |
| y | 10.57789 | -10.15898 | 0.41891 |
| z | 18.49551 | -16.65324 | 1.84226 |
| μ [Debye] | 7.08961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14383723 | Eh |
| Final Single Point Energy | -2327.16449515 | |
| CPCM Dielectric | -0.034565 | Eh |
| Nuclear Repulsion | 2723.81022403 | Eh |
| Dispersion correction | -0.020657918 | Eh |
Report data
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