GENERAL INFO
| Title: | fluthiacet-methyl_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363663 |
| 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 | 1.723221 |
| S2 | C15 | 1.771137 |
| S2 | C16 | 1.780630 |
| S3 | C23 | 1.816776 |
| S3 | C20 | 1.767212 |
| F4 | C19 | 1.334218 |
| O5 | C16 | 1.205877 |
| O6 | C25 | 1.427248 |
| O6 | C24 | 1.320919 |
| O7 | C24 | 1.204671 |
| N8 | C15 | 1.360452 |
| N8 | C13 | 1.462225 |
| N8 | N9 | 1.391648 |
| N9 | C16 | 1.346573 |
| N9 | C14 | 1.460011 |
| N10 | C15 | 1.268595 |
| N10 | C17 | 1.381595 |
| C11 | H27 | 1.093157 |
| C11 | H26 | 1.090587 |
| C11 | C13 | 1.516536 |
| C11 | C12 | 1.520181 |
| C12 | H29 | 1.093027 |
| C12 | C14 | 1.516340 |
| C12 | H28 | 1.090451 |
| C13 | H31 | 1.086429 |
| C13 | H30 | 1.094976 |
| C14 | H33 | 1.087039 |
| C14 | H32 | 1.093864 |
| C17 | C19 | 1.394970 |
| C17 | C18 | 1.394313 |
| C18 | H34 | 1.082455 |
| C18 | C20 | 1.391994 |
| C19 | C21 | 1.376628 |
| C20 | C22 | 1.392658 |
| C21 | H35 | 1.082127 |
| C21 | C22 | 1.386280 |
| C23 | H37 | 1.093178 |
| C23 | H36 | 1.088312 |
| C23 | C24 | 1.505691 |
| C25 | H39 | 1.086409 |
| C25 | H38 | 1.090203 |
| C25 | H40 | 1.090131 |
Solvation input
| CPCM Dielectric | -0.03474998Eh |
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 | -2327.14233642 | Eh |
| Nuclear Repulsion | 2744.24253597 | Eh |
| Electronic Energy | -5071.38487238 | Eh |
| One Electron Energy | -8658.10696549 | Eh |
| Two Electron Energy | 3586.72209311 | Eh |
| Potential Energy | -4648.00422541 | Eh |
| Kinetic Energy | 2320.86188899 | Eh |
| Virial Ratio | 2.00270608 | |
| Dispersion correction | -0.021296656 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.76077 | -30.19414 | 2.56664 |
| y | 9.60955 | -9.32409 | 0.28546 |
| z | -17.38657 | 15.67632 | -1.71024 |
| μ [Debye] | 7.87302 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14233642 | Eh |
| Final Single Point Energy | -2327.16363307 | |
| CPCM Dielectric | -0.03474998 | Eh |
| Nuclear Repulsion | 2744.24253597 | Eh |
| Dispersion correction | -0.021296656 | Eh |
Report data
This HTML file
