GENERAL INFO
| Title: | fluthiacet-methyl_CONF127_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363590 |
| 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 | 1.723855 |
| S2 | C16 | 1.779622 |
| S2 | C15 | 1.766487 |
| S3 | C20 | 1.767959 |
| S3 | C23 | 1.824146 |
| F4 | C19 | 1.334203 |
| O5 | C16 | 1.210090 |
| O6 | C25 | 1.430111 |
| O6 | C24 | 1.322508 |
| O7 | C24 | 1.207598 |
| N8 | C13 | 1.464876 |
| N8 | N9 | 1.393606 |
| N8 | C15 | 1.360775 |
| N9 | C16 | 1.343915 |
| N9 | C14 | 1.460249 |
| N10 | C15 | 1.271128 |
| N10 | C17 | 1.384976 |
| C11 | C13 | 1.515172 |
| C11 | H26 | 1.090221 |
| C11 | H27 | 1.092783 |
| C11 | C12 | 1.519698 |
| C12 | H29 | 1.092740 |
| C12 | H28 | 1.089940 |
| C12 | C14 | 1.516382 |
| C13 | H30 | 1.093952 |
| C13 | H31 | 1.085790 |
| C14 | H32 | 1.093053 |
| C14 | H33 | 1.086714 |
| C17 | C19 | 1.393493 |
| C17 | C18 | 1.391994 |
| C18 | H34 | 1.083055 |
| C18 | C20 | 1.392202 |
| C19 | C21 | 1.375910 |
| C20 | C22 | 1.392668 |
| C21 | H35 | 1.082047 |
| C21 | C22 | 1.386780 |
| C23 | H37 | 1.088595 |
| C23 | H36 | 1.089441 |
| C23 | C24 | 1.503464 |
| C25 | H39 | 1.089732 |
| C25 | H40 | 1.089365 |
| C25 | H38 | 1.085893 |
Solvation input
| CPCM Dielectric | -0.04355927Eh |
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 | -2327.13596399 | Eh |
| Nuclear Repulsion | 2722.03622321 | Eh |
| Electronic Energy | -5049.17218720 | Eh |
| One Electron Energy | -8613.65184953 | Eh |
| Two Electron Energy | 3564.47966233 | Eh |
| Potential Energy | -4647.98156250 | Eh |
| Kinetic Energy | 2320.84559851 | Eh |
| Virial Ratio | 2.00271038 | |
| Dispersion correction | -0.021543913 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.29664 | -24.17474 | 3.12190 |
| y | 0.90382 | -2.04441 | -1.14060 |
| z | -17.97368 | 15.17403 | -2.79964 |
| μ [Debye] | 11.04593 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13596399 | Eh |
| Final Single Point Energy | -2327.1575079 | |
| CPCM Dielectric | -0.04355927 | Eh |
| Nuclear Repulsion | 2722.03622321 | Eh |
| Dispersion correction | -0.021543913 | Eh |
Report data
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