GENERAL INFO
| Title: | fluthiacet-methyl_CONF89_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363541 |
| 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 | 1.723779 |
| S2 | C16 | 1.778463 |
| S2 | C15 | 1.762955 |
| S3 | C20 | 1.768689 |
| S3 | C23 | 1.824126 |
| F4 | C19 | 1.335758 |
| O5 | C16 | 1.209732 |
| O6 | C25 | 1.429867 |
| O6 | C24 | 1.322399 |
| O7 | C24 | 1.208264 |
| N8 | C13 | 1.465032 |
| N8 | N9 | 1.393748 |
| N8 | C15 | 1.361541 |
| N9 | C16 | 1.344549 |
| N9 | C14 | 1.460290 |
| N10 | C15 | 1.272152 |
| N10 | C17 | 1.387476 |
| C11 | H27 | 1.092573 |
| C11 | H26 | 1.089949 |
| C11 | C13 | 1.515489 |
| C11 | C12 | 1.520048 |
| C12 | H28 | 1.089805 |
| C12 | H29 | 1.092492 |
| C12 | C14 | 1.515692 |
| C13 | H30 | 1.093756 |
| C13 | H31 | 1.085629 |
| C14 | H33 | 1.086362 |
| C14 | H32 | 1.092720 |
| C17 | C18 | 1.390210 |
| C17 | C19 | 1.394197 |
| C18 | H34 | 1.081971 |
| C18 | C20 | 1.390456 |
| C19 | C21 | 1.376323 |
| C20 | C22 | 1.393292 |
| C21 | C22 | 1.385785 |
| C21 | H35 | 1.081659 |
| C23 | H36 | 1.088327 |
| C23 | C24 | 1.501720 |
| C23 | H37 | 1.090515 |
| C25 | H39 | 1.089903 |
| C25 | H38 | 1.090450 |
| C25 | H40 | 1.086245 |
Solvation input
| CPCM Dielectric | -0.04130268Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.13620337 | Eh |
| Nuclear Repulsion | 2708.41142326 | Eh |
| Electronic Energy | -5035.54762663 | Eh |
| One Electron Energy | -8587.52849062 | Eh |
| Two Electron Energy | 3551.98086399 | Eh |
| Potential Energy | -4647.99736529 | Eh |
| Kinetic Energy | 2320.86116191 | Eh |
| Virial Ratio | 2.00270376 | |
| Dispersion correction | -0.021077549 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.48889 | -21.74842 | 1.74047 |
| y | 14.77589 | -12.80222 | 1.97368 |
| z | -5.91474 | 5.13652 | -0.77822 |
| μ [Debye] | 6.97503 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13620337 | Eh |
| Final Single Point Energy | -2327.15728092 | |
| CPCM Dielectric | -0.04130268 | Eh |
| Nuclear Repulsion | 2708.41142326 | Eh |
| Dispersion correction | -0.021077549 | Eh |
Report data
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