GENERAL INFO
| Title: | fluthiacet-methyl_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363570 |
| 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 | 1.723690 |
| S2 | C16 | 1.778927 |
| S2 | C15 | 1.766720 |
| S3 | C20 | 1.768500 |
| S3 | C23 | 1.822726 |
| F4 | C19 | 1.334097 |
| O5 | C16 | 1.210620 |
| O6 | C25 | 1.429188 |
| O6 | C24 | 1.319683 |
| O7 | C24 | 1.207763 |
| N8 | N9 | 1.394155 |
| N8 | C15 | 1.363650 |
| N8 | C13 | 1.466643 |
| N9 | C16 | 1.342503 |
| N9 | C14 | 1.459518 |
| N10 | C17 | 1.384048 |
| N10 | C15 | 1.272047 |
| C11 | C12 | 1.519727 |
| C11 | H26 | 1.092689 |
| C11 | H27 | 1.090237 |
| C11 | C13 | 1.515400 |
| C12 | C14 | 1.515966 |
| C12 | H28 | 1.092707 |
| C12 | H29 | 1.090092 |
| C13 | H31 | 1.094133 |
| C13 | H30 | 1.085341 |
| C14 | H33 | 1.093006 |
| C14 | H32 | 1.086516 |
| C17 | C18 | 1.390625 |
| C17 | C19 | 1.395792 |
| C18 | C20 | 1.393174 |
| C18 | H34 | 1.083497 |
| C19 | C21 | 1.373913 |
| C20 | C22 | 1.390702 |
| C21 | H35 | 1.082089 |
| C21 | C22 | 1.388975 |
| C23 | H36 | 1.088531 |
| C23 | H37 | 1.090276 |
| C23 | C24 | 1.504133 |
| C25 | H40 | 1.089935 |
| C25 | H38 | 1.089619 |
| C25 | H39 | 1.086019 |
Solvation input
| CPCM Dielectric | -0.04341346Eh |
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 | -2327.13496202 | Eh |
| Nuclear Repulsion | 2800.02053469 | Eh |
| Electronic Energy | -5127.15549671 | Eh |
| One Electron Energy | -8769.39586436 | Eh |
| Two Electron Energy | 3642.24036764 | Eh |
| Potential Energy | -4647.98782686 | Eh |
| Kinetic Energy | 2320.85286484 | Eh |
| Virial Ratio | 2.00270681 | |
| Dispersion correction | -0.022909931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.12493 | -31.37312 | 3.75181 |
| y | 1.18603 | -2.87328 | -1.68725 |
| z | 0.56937 | -0.78766 | -0.21829 |
| μ [Debye] | 10.47102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13496202 | Eh |
| Final Single Point Energy | -2327.15787195 | |
| CPCM Dielectric | -0.04341346 | Eh |
| Nuclear Repulsion | 2800.02053469 | Eh |
| Dispersion correction | -0.022909931 | Eh |
Report data
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