GENERAL INFO
| Title: | fluthiacet-methyl_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363562 |
| 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 | 1.728005 |
| S2 | C16 | 1.776088 |
| S2 | C15 | 1.767233 |
| S3 | C23 | 1.800667 |
| S3 | C20 | 1.761774 |
| F4 | C19 | 1.337475 |
| O5 | C16 | 1.210129 |
| O6 | C24 | 1.316691 |
| O6 | C25 | 1.431063 |
| O7 | C24 | 1.207865 |
| N8 | C15 | 1.360306 |
| N8 | C13 | 1.464183 |
| N8 | N9 | 1.394942 |
| N9 | C14 | 1.461595 |
| N9 | C16 | 1.344789 |
| N10 | C15 | 1.272507 |
| N10 | C17 | 1.386361 |
| C11 | C13 | 1.515464 |
| C11 | H27 | 1.090265 |
| C11 | H26 | 1.092799 |
| C11 | C12 | 1.519240 |
| C12 | H29 | 1.090244 |
| C12 | H28 | 1.092647 |
| C12 | C14 | 1.515706 |
| C13 | H31 | 1.093946 |
| C13 | H30 | 1.085850 |
| C14 | H32 | 1.086746 |
| C14 | H33 | 1.093014 |
| C17 | C18 | 1.394971 |
| C17 | C19 | 1.390767 |
| C18 | H34 | 1.080345 |
| C18 | C20 | 1.390341 |
| C19 | C21 | 1.376671 |
| C20 | C22 | 1.394400 |
| C21 | C22 | 1.384178 |
| C21 | H35 | 1.082021 |
| C23 | C24 | 1.510270 |
| C23 | H37 | 1.089805 |
| C23 | H36 | 1.094995 |
| C25 | H38 | 1.089943 |
| C25 | H39 | 1.089197 |
| C25 | H40 | 1.085678 |
Solvation input
| CPCM Dielectric | -0.04144243Eh |
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 | -2327.13685728 | Eh |
| Nuclear Repulsion | 2780.89331126 | Eh |
| Electronic Energy | -5108.03016855 | Eh |
| One Electron Energy | -8731.85000660 | Eh |
| Two Electron Energy | 3623.81983805 | Eh |
| Potential Energy | -4647.96750528 | Eh |
| Kinetic Energy | 2320.83064800 | Eh |
| Virial Ratio | 2.00271722 | |
| Dispersion correction | -0.021490105 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.03067 | -33.07422 | 1.95645 |
| y | 11.16815 | -11.41553 | -0.24738 |
| z | 9.22719 | -8.07511 | 1.15208 |
| μ [Debye] | 5.80520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13685728 | Eh |
| Final Single Point Energy | -2327.15834739 | |
| CPCM Dielectric | -0.04144243 | Eh |
| Nuclear Repulsion | 2780.89331126 | Eh |
| Dispersion correction | -0.021490105 | Eh |
Report data
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