GENERAL INFO
| Title: | fluthiacet-methyl_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363613 |
| 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 | 1.724287 |
| S2 | C16 | 1.782578 |
| S2 | C15 | 1.766240 |
| S3 | C23 | 1.825664 |
| S3 | C20 | 1.768887 |
| F4 | C19 | 1.336314 |
| O5 | C16 | 1.206080 |
| O6 | C24 | 1.323321 |
| O6 | C25 | 1.427608 |
| O7 | C24 | 1.204732 |
| N8 | N9 | 1.392066 |
| N8 | C15 | 1.360330 |
| N8 | C13 | 1.462524 |
| N9 | C14 | 1.458723 |
| N9 | C16 | 1.346330 |
| N10 | C15 | 1.268709 |
| N10 | C17 | 1.385854 |
| C11 | H26 | 1.090496 |
| C11 | H27 | 1.093236 |
| C11 | C12 | 1.520023 |
| C11 | C13 | 1.516274 |
| C12 | H28 | 1.090400 |
| C12 | H29 | 1.093105 |
| C12 | C14 | 1.516291 |
| C13 | H30 | 1.094911 |
| C13 | H31 | 1.086502 |
| C14 | H32 | 1.094062 |
| C14 | H33 | 1.087066 |
| C17 | C18 | 1.390834 |
| C17 | C19 | 1.394774 |
| C18 | H34 | 1.082665 |
| C18 | C20 | 1.389787 |
| C19 | C21 | 1.376754 |
| C20 | C22 | 1.393621 |
| C21 | H35 | 1.082121 |
| C21 | C22 | 1.385484 |
| C23 | C24 | 1.504131 |
| C23 | H37 | 1.089170 |
| C23 | H36 | 1.089986 |
| C25 | H39 | 1.086792 |
| C25 | H40 | 1.090317 |
| C25 | H38 | 1.090087 |
Solvation input
| CPCM Dielectric | -0.03458168Eh |
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 | -2327.14142562 | Eh |
| Nuclear Repulsion | 2768.46431899 | Eh |
| Electronic Energy | -5095.60574461 | Eh |
| One Electron Energy | -8706.52179640 | Eh |
| Two Electron Energy | 3610.91605179 | Eh |
| Potential Energy | -4648.01469841 | Eh |
| Kinetic Energy | 2320.87327278 | Eh |
| Virial Ratio | 2.00270077 | |
| Dispersion correction | -0.022349711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.26551 | -26.91776 | 3.34775 |
| y | 0.84445 | -2.11062 | -1.26617 |
| z | 10.73516 | -9.36406 | 1.37110 |
| μ [Debye] | 9.74226 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14142562 | Eh |
| Final Single Point Energy | -2327.16377534 | |
| CPCM Dielectric | -0.03458168 | Eh |
| Nuclear Repulsion | 2768.46431899 | Eh |
| Dispersion correction | -0.022349711 | Eh |
Report data
This HTML file
