GENERAL INFO
| Title: | fluthiacet-methyl_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363628 |
| 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 | 1.723389 |
| S2 | C15 | 1.770869 |
| S2 | C16 | 1.782331 |
| S3 | C20 | 1.767626 |
| S3 | C23 | 1.823887 |
| F4 | C19 | 1.333843 |
| O5 | C16 | 1.205751 |
| O6 | C24 | 1.322539 |
| O6 | C25 | 1.427307 |
| O7 | C24 | 1.204523 |
| N8 | N9 | 1.390247 |
| N8 | C15 | 1.360232 |
| N8 | C13 | 1.461413 |
| N9 | C16 | 1.346527 |
| N9 | C14 | 1.461252 |
| N10 | C17 | 1.378096 |
| N10 | C15 | 1.267776 |
| C11 | H26 | 1.093123 |
| C11 | H27 | 1.090525 |
| C11 | C13 | 1.516145 |
| C11 | C12 | 1.519578 |
| C12 | H28 | 1.092984 |
| C12 | H29 | 1.090511 |
| C12 | C14 | 1.516092 |
| C13 | H30 | 1.086406 |
| C13 | H31 | 1.094772 |
| C14 | H33 | 1.093860 |
| C14 | H32 | 1.087014 |
| C17 | C18 | 1.395010 |
| C17 | C19 | 1.396813 |
| C18 | H34 | 1.082408 |
| C18 | C20 | 1.393154 |
| C19 | C21 | 1.375206 |
| C20 | C22 | 1.391708 |
| C21 | C22 | 1.386011 |
| C21 | H35 | 1.082224 |
| C23 | C24 | 1.503646 |
| C23 | H37 | 1.090572 |
| C23 | H36 | 1.088106 |
| C25 | H39 | 1.086065 |
| C25 | H40 | 1.089401 |
| C25 | H38 | 1.089843 |
Solvation input
| CPCM Dielectric | -0.03389085Eh |
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 | -2327.14099317 | Eh |
| Nuclear Repulsion | 2777.23934713 | Eh |
| Electronic Energy | -5104.38034030 | Eh |
| One Electron Energy | -8724.30968774 | Eh |
| Two Electron Energy | 3619.92934744 | Eh |
| Potential Energy | -4647.99779622 | Eh |
| Kinetic Energy | 2320.85680305 | Eh |
| Virial Ratio | 2.00270770 | |
| Dispersion correction | -0.022390593 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.67965 | -29.88492 | 1.79474 |
| y | 0.67747 | -2.67103 | -1.99356 |
| z | -1.79498 | 0.99481 | -0.80017 |
| μ [Debye] | 7.11504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14099317 | Eh |
| Final Single Point Energy | -2327.16338376 | |
| CPCM Dielectric | -0.03389085 | Eh |
| Nuclear Repulsion | 2777.23934713 | Eh |
| Dispersion correction | -0.022390593 | Eh |
Report data
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