GENERAL INFO
| Title: | fluthiacet-methyl_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363668 |
| 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 | 1.723870 |
| S2 | C16 | 1.783565 |
| S2 | C15 | 1.769331 |
| S3 | C23 | 1.824605 |
| S3 | C20 | 1.768319 |
| F4 | C19 | 1.334201 |
| O5 | C16 | 1.205761 |
| O6 | C24 | 1.322906 |
| O6 | C25 | 1.427630 |
| O7 | C24 | 1.204739 |
| N8 | N9 | 1.391049 |
| N8 | C15 | 1.361697 |
| N8 | C13 | 1.463154 |
| N9 | C14 | 1.460369 |
| N9 | C16 | 1.345990 |
| N10 | C15 | 1.268097 |
| N10 | C17 | 1.378263 |
| C11 | H26 | 1.090703 |
| C11 | C13 | 1.516478 |
| C11 | C12 | 1.520542 |
| C11 | H27 | 1.093262 |
| C12 | H28 | 1.090679 |
| C12 | H29 | 1.093100 |
| C12 | C14 | 1.516661 |
| C13 | H31 | 1.086221 |
| C13 | H30 | 1.094944 |
| C14 | H32 | 1.093946 |
| C14 | H33 | 1.087044 |
| C17 | C18 | 1.393068 |
| C17 | C19 | 1.397521 |
| C18 | H34 | 1.083202 |
| C18 | C20 | 1.392236 |
| C19 | C21 | 1.374304 |
| C20 | C22 | 1.391035 |
| C21 | H35 | 1.082201 |
| C21 | C22 | 1.388144 |
| C23 | C24 | 1.503316 |
| C23 | H36 | 1.089531 |
| C23 | H37 | 1.090000 |
| C25 | H38 | 1.090176 |
| C25 | H39 | 1.090366 |
| C25 | H40 | 1.086479 |
Solvation input
| CPCM Dielectric | -0.03532566Eh |
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 | -2327.14171978 | Eh |
| Nuclear Repulsion | 2729.97923795 | Eh |
| Electronic Energy | -5057.12095773 | Eh |
| One Electron Energy | -8629.46417130 | Eh |
| Two Electron Energy | 3572.34321357 | Eh |
| Potential Energy | -4648.00214595 | Eh |
| Kinetic Energy | 2320.86042617 | Eh |
| Virial Ratio | 2.00270645 | |
| Dispersion correction | -0.021700053 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.43770 | -25.35361 | 3.08409 |
| y | 4.09580 | -4.71942 | -0.62362 |
| z | 17.25590 | -14.61009 | 2.64581 |
| μ [Debye] | 10.44948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14171978 | Eh |
| Final Single Point Energy | -2327.16341983 | |
| CPCM Dielectric | -0.03532566 | Eh |
| Nuclear Repulsion | 2729.97923795 | Eh |
| Dispersion correction | -0.021700053 | Eh |
Report data
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