GENERAL INFO
| Title: | fluthiacet-methyl_CONF140_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363654 |
| 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 | 1.728026 |
| S2 | C16 | 1.781905 |
| S2 | C15 | 1.765343 |
| S3 | C20 | 1.762116 |
| S3 | C23 | 1.798157 |
| F4 | C19 | 1.339539 |
| O5 | C16 | 1.206187 |
| O6 | C24 | 1.321928 |
| O6 | C25 | 1.429064 |
| O7 | C24 | 1.202010 |
| N8 | C13 | 1.460477 |
| N8 | N9 | 1.391167 |
| N8 | C15 | 1.359097 |
| N9 | C16 | 1.347895 |
| N9 | C14 | 1.461264 |
| N10 | C15 | 1.268061 |
| N10 | C17 | 1.382607 |
| C11 | H26 | 1.093315 |
| C11 | H27 | 1.090572 |
| C11 | C13 | 1.515954 |
| C11 | C12 | 1.519736 |
| C12 | H29 | 1.090476 |
| C12 | C14 | 1.516469 |
| C12 | H28 | 1.092956 |
| C13 | H30 | 1.086561 |
| C13 | H31 | 1.094952 |
| C14 | H33 | 1.093985 |
| C14 | H32 | 1.087025 |
| C17 | C19 | 1.392135 |
| C17 | C18 | 1.393745 |
| C18 | H34 | 1.080826 |
| C18 | C20 | 1.388523 |
| C19 | C21 | 1.377787 |
| C20 | C22 | 1.395589 |
| C21 | H35 | 1.082265 |
| C21 | C22 | 1.383191 |
| C23 | C24 | 1.513274 |
| C23 | H36 | 1.094739 |
| C23 | H37 | 1.089405 |
| C25 | H40 | 1.089816 |
| C25 | H39 | 1.089349 |
| C25 | H38 | 1.086362 |
Solvation input
| CPCM Dielectric | -0.03711118Eh |
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 | -2327.14302233 | Eh |
| Nuclear Repulsion | 2715.10936118 | Eh |
| Electronic Energy | -5042.25238351 | Eh |
| One Electron Energy | -8600.13710002 | Eh |
| Two Electron Energy | 3557.88471650 | Eh |
| Potential Energy | -4648.00575378 | Eh |
| Kinetic Energy | 2320.86273146 | Eh |
| Virial Ratio | 2.00270602 | |
| Dispersion correction | -0.019996582 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.75417 | -29.75894 | 2.99524 |
| y | 19.75520 | -17.46904 | 2.28617 |
| z | -19.27207 | 17.38793 | -1.88414 |
| μ [Debye] | 10.70818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14302233 | Eh |
| Final Single Point Energy | -2327.16301891 | |
| CPCM Dielectric | -0.03711118 | Eh |
| Nuclear Repulsion | 2715.10936118 | Eh |
| Dispersion correction | -0.019996582 | Eh |
Report data
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