GENERAL INFO
| Title: | fluthiacet-methyl_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363667 |
| 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 | 1.723073 |
| S2 | C16 | 1.782167 |
| S2 | C15 | 1.764174 |
| S3 | C20 | 1.768053 |
| S3 | C23 | 1.823540 |
| F4 | C19 | 1.337541 |
| O5 | C16 | 1.206260 |
| O6 | C24 | 1.321201 |
| O6 | C25 | 1.428056 |
| O7 | C24 | 1.204743 |
| N8 | C15 | 1.362196 |
| N8 | N9 | 1.391459 |
| N8 | C13 | 1.463148 |
| N9 | C16 | 1.345951 |
| N9 | C14 | 1.459671 |
| N10 | C15 | 1.268898 |
| N10 | C17 | 1.382144 |
| C11 | C12 | 1.520104 |
| C11 | H26 | 1.093149 |
| C11 | H27 | 1.090661 |
| C11 | C13 | 1.516285 |
| C12 | H29 | 1.090613 |
| C12 | H28 | 1.093111 |
| C12 | C14 | 1.516478 |
| C13 | H31 | 1.095001 |
| C13 | H30 | 1.086245 |
| C14 | H32 | 1.087084 |
| C14 | H33 | 1.093957 |
| C17 | C18 | 1.393858 |
| C17 | C19 | 1.393875 |
| C18 | H34 | 1.082149 |
| C18 | C20 | 1.389035 |
| C19 | C21 | 1.378536 |
| C20 | C22 | 1.394888 |
| C21 | C22 | 1.383998 |
| C21 | H35 | 1.082243 |
| C23 | H37 | 1.087880 |
| C23 | C24 | 1.504966 |
| C23 | H36 | 1.092413 |
| C25 | H39 | 1.090359 |
| C25 | H40 | 1.090065 |
| C25 | H38 | 1.086551 |
Solvation input
| CPCM Dielectric | -0.03337941Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.14175769 | Eh |
| Nuclear Repulsion | 2740.81908198 | Eh |
| Electronic Energy | -5067.96083967 | Eh |
| One Electron Energy | -8651.57087323 | Eh |
| Two Electron Energy | 3583.61003355 | Eh |
| Potential Energy | -4648.00695191 | Eh |
| Kinetic Energy | 2320.86519422 | Eh |
| Virial Ratio | 2.00270441 | |
| Dispersion correction | -0.021692770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.43419 | -28.07206 | 2.36213 |
| y | 23.66114 | -21.11467 | 2.54647 |
| z | -2.82662 | 2.34827 | -0.47835 |
| μ [Debye] | 8.91189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14175769 | Eh |
| Final Single Point Energy | -2327.16345046 | |
| CPCM Dielectric | -0.03337941 | Eh |
| Nuclear Repulsion | 2740.81908198 | Eh |
| Dispersion correction | -0.021692770 | Eh |
Report data
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