GENERAL INFO
| Title: | fluthiacet-methyl_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363619 |
| 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 | 1.728665 |
| S2 | C16 | 1.783472 |
| S2 | C15 | 1.764431 |
| S3 | C20 | 1.762742 |
| S3 | C23 | 1.804676 |
| F4 | C19 | 1.339839 |
| O5 | C16 | 1.206158 |
| O6 | C25 | 1.428624 |
| O6 | C24 | 1.318427 |
| O7 | C24 | 1.205146 |
| N8 | C13 | 1.462674 |
| N8 | N9 | 1.391894 |
| N8 | C15 | 1.361649 |
| N9 | C16 | 1.346282 |
| N9 | C14 | 1.459943 |
| N10 | C15 | 1.268276 |
| N10 | C17 | 1.383371 |
| C11 | H26 | 1.090794 |
| C11 | C13 | 1.516172 |
| C11 | C12 | 1.520214 |
| C11 | H27 | 1.093272 |
| C12 | H28 | 1.090726 |
| C12 | H29 | 1.093298 |
| C12 | C14 | 1.516931 |
| C13 | H31 | 1.086435 |
| C13 | H30 | 1.095006 |
| C14 | H32 | 1.094062 |
| C14 | H33 | 1.087059 |
| C17 | C19 | 1.391955 |
| C17 | C18 | 1.394654 |
| C18 | H34 | 1.080580 |
| C18 | C20 | 1.389065 |
| C19 | C21 | 1.377095 |
| C20 | C22 | 1.396756 |
| C21 | H35 | 1.082234 |
| C21 | C22 | 1.382158 |
| C23 | C24 | 1.508985 |
| C23 | H36 | 1.094228 |
| C23 | H37 | 1.089195 |
| C25 | H39 | 1.089909 |
| C25 | H40 | 1.089671 |
| C25 | H38 | 1.085974 |
Solvation input
| CPCM Dielectric | -0.03359391Eh |
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 | -2327.14341626 | Eh |
| Nuclear Repulsion | 2691.51134920 | Eh |
| Electronic Energy | -5018.65476546 | Eh |
| One Electron Energy | -8553.06619528 | Eh |
| Two Electron Energy | 3534.41142982 | Eh |
| Potential Energy | -4647.99535573 | Eh |
| Kinetic Energy | 2320.85193947 | Eh |
| Virial Ratio | 2.00271085 | |
| Dispersion correction | -0.019485432 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.46288 | -26.25565 | 1.20723 |
| y | 19.02079 | -17.60380 | 1.41699 |
| z | -19.20135 | 17.13730 | -2.06404 |
| μ [Debye] | 7.06489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14341626 | Eh |
| Final Single Point Energy | -2327.1629017 | |
| CPCM Dielectric | -0.03359391 | Eh |
| Nuclear Repulsion | 2691.5113492 | Eh |
| Dispersion correction | -0.019485432 | Eh |
Report data
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