GENERAL INFO
| Title: | fluthiacet-methyl_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363589 |
| 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 | 1.727852 |
| S2 | C16 | 1.778445 |
| S2 | C15 | 1.768387 |
| S3 | C20 | 1.760693 |
| S3 | C23 | 1.798334 |
| F4 | C19 | 1.337419 |
| O5 | C16 | 1.209571 |
| O6 | C25 | 1.431034 |
| O6 | C24 | 1.315573 |
| O7 | C24 | 1.208215 |
| N8 | C15 | 1.361603 |
| N8 | C13 | 1.464598 |
| N8 | N9 | 1.393123 |
| N9 | C14 | 1.460792 |
| N9 | C16 | 1.343545 |
| N10 | C17 | 1.383466 |
| N10 | C15 | 1.271779 |
| C11 | H26 | 1.092712 |
| C11 | H27 | 1.090108 |
| C11 | C13 | 1.515323 |
| C11 | C12 | 1.519691 |
| C12 | H29 | 1.090073 |
| C12 | H28 | 1.092614 |
| C12 | C14 | 1.515750 |
| C13 | H30 | 1.085499 |
| C13 | H31 | 1.094027 |
| C14 | H32 | 1.086639 |
| C14 | H33 | 1.092897 |
| C17 | C19 | 1.391987 |
| C17 | C18 | 1.395455 |
| C18 | H34 | 1.080501 |
| C18 | C20 | 1.390410 |
| C19 | C21 | 1.375959 |
| C20 | C22 | 1.394024 |
| C21 | H35 | 1.081958 |
| C21 | C22 | 1.383887 |
| C23 | C24 | 1.510795 |
| C23 | H37 | 1.094842 |
| C23 | H36 | 1.090144 |
| C25 | H40 | 1.089536 |
| C25 | H39 | 1.089198 |
| C25 | H38 | 1.085661 |
Solvation input
| CPCM Dielectric | -0.04224315Eh |
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 | -2327.13668437 | Eh |
| Nuclear Repulsion | 2748.79274405 | Eh |
| Electronic Energy | -5075.92942842 | Eh |
| One Electron Energy | -8667.22550676 | Eh |
| Two Electron Energy | 3591.29607834 | Eh |
| Potential Energy | -4647.97632709 | Eh |
| Kinetic Energy | 2320.83964272 | Eh |
| Virial Ratio | 2.00271326 | |
| Dispersion correction | -0.020580687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.42581 | -30.73332 | 1.69248 |
| y | 13.56506 | -13.35192 | 0.21314 |
| z | 16.57578 | -14.30274 | 2.27304 |
| μ [Debye] | 7.22365 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13668437 | Eh |
| Final Single Point Energy | -2327.15726506 | |
| CPCM Dielectric | -0.04224315 | Eh |
| Nuclear Repulsion | 2748.79274405 | Eh |
| Dispersion correction | -0.020580687 | Eh |
Report data
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