GENERAL INFO
| Title: | /PFCA diPFHxA (Deprotonated) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500836 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C6HF8O4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP D3 ) |
| Calculation type: | Single point Minimum |
| Method: | |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP D3 ) |
| Calculation type: | Single point |
| Method: | ( Grid 0.1 ) |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O3 | 1.295315 |
| C1 | O2 | 1.206385 |
| C1 | C4 | 1.570678 |
| O3 | H18 | 1.059166 |
| C4 | C5 | 1.556048 |
| C4 | F13 | 1.359762 |
| C4 | F14 | 1.355269 |
| C5 | F19 | 1.358682 |
| C5 | F12 | 1.353823 |
| C5 | C6 | 1.563536 |
| C6 | C7 | 1.560164 |
| C6 | F9 | 1.351528 |
| C6 | F8 | 1.365970 |
| C7 | F11 | 1.375705 |
| C7 | C15 | 1.582029 |
| C7 | F10 | 1.356941 |
| C15 | O17 | 1.264273 |
| C15 | O16 | 1.219182 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1329.00512752572649 | Eh |
| Nuclear Repulsion | 1700.44701817675173 | Eh |
| Electronic Energy | -3029.45215540037179 | Eh |
| One Electron Energy | -5246.96010941761597 | Eh |
| Two Electron Energy | 2217.50795401724417 | Eh |
| Potential Energy | -2653.67571243627845 | Eh |
| Kinetic Energy | 1324.67058491055172 | Eh |
| Virial Ratio | 2.00327216642730 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.772678464 | -5.621136302 | -0.848457838 |
| y | 4.349339291 | -4.719139476 | -0.369800185 |
| z | 4.867242711 | -6.512216968 | -1.644974257 |
| μ [Debye] | 4.797587795 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1329.00512753 | Eh |
| Dispersion correction | -0.03576589 | Eh |
| Final Single Point Energy | -1329.0593033 | Eh |
| Nuclear Repulsion | 1700.44701818 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O3 | 1.295315 |
| C1 | O2 | 1.206385 |
| C1 | C4 | 1.570678 |
| O3 | H18 | 1.059166 |
| C4 | C5 | 1.556048 |
| C4 | F13 | 1.359762 |
| C4 | F14 | 1.355269 |
| C5 | F19 | 1.358682 |
| C5 | F12 | 1.353823 |
| C5 | C6 | 1.563536 |
| C6 | C7 | 1.560164 |
| C6 | F9 | 1.351528 |
| C6 | F8 | 1.365970 |
| C7 | F11 | 1.375705 |
| C7 | C15 | 1.582029 |
| C7 | F10 | 1.356941 |
| C15 | O17 | 1.264273 |
| C15 | O16 | 1.219182 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1329.02353997391583 | Eh |
| Nuclear Repulsion | 1692.86337001143329 | Eh |
| Electronic Energy | -3021.88690717074724 | Eh |
| One Electron Energy | -5231.25800638440251 | Eh |
| Two Electron Energy | 2209.37109921365527 | Eh |
| Potential Energy | -2653.41113821916861 | Eh |
| Kinetic Energy | 1324.38759824525255 | Eh |
| Virial Ratio | 2.00350044181538 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.772678464 | -5.621147859 | -0.848469395 |
| y | 4.349339291 | -4.719128529 | -0.369789237 |
| z | 4.867242711 | -6.512240698 | -1.644997987 |
| μ [Debye] | 4.797648117 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1329.02353997 | Eh |
| Dispersion correction | -0.03576589 | Eh |
| Final Single Point Energy | -1329.05930586 | Eh |
| Nuclear Repulsion | 1692.86337001 | Eh |
| Zero point vibrational energy | 0.08312509 | Eh |
| Total enthalpy | -1328.9593906 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02269023 | Eh |
| Rotational entropy | 0.01546488 | Eh |
| Translational entropy | 0.02037453 | Eh |
| Final entropy | 0.05852964 | Eh |
| Final Gibbs free energy | -1329.01792024 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O3 | 1.295315 |
| C1 | O2 | 1.206385 |
| C1 | C4 | 1.570678 |
| O3 | H18 | 1.059166 |
| C4 | C5 | 1.556048 |
| C4 | F13 | 1.359762 |
| C4 | F14 | 1.355269 |
| C5 | F19 | 1.358682 |
| C5 | F12 | 1.353823 |
| C5 | C6 | 1.563536 |
| C6 | C7 | 1.560164 |
| C6 | F9 | 1.351528 |
| C6 | F8 | 1.365970 |
| C7 | F11 | 1.375705 |
| C7 | C15 | 1.582029 |
| C7 | F10 | 1.356941 |
| C15 | O17 | 1.264273 |
| C15 | O16 | 1.219182 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1323.39156099024831 | Eh |
| Nuclear Repulsion | 1692.86337001143329 | Eh |
| Electronic Energy | -3016.25493100168160 | Eh |
| One Electron Energy | -5229.57210068311997 | Eh |
| Two Electron Energy | 2213.31716968143837 | Eh |
| Potential Energy | -2645.37667613317581 | Eh |
| Kinetic Energy | 1321.98511514292750 | Eh |
| Virial Ratio | 2.00106388932160 | |
| CCSD Energy | -1327.26747965 | Eh |
| CCSD(T) Energy | -1327.4059418 | |
| T1 diagnostic | 0.013183207 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.772678464 | -5.687919745 | -0.915241281 |
| y | 4.349339291 | -4.738087623 | -0.388748332 |
| z | 4.867242711 | -6.593362756 | -1.726120046 |
| μ [Debye] | 5.063400877 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1323.39156099 | Eh |
| Final Single Point Energy | -1327.4059418 | Eh |
| Nuclear Repulsion | 1692.86337001 | Eh |
| CCSD Energy | -1327.26747965 | Eh |
| CCSD(T) Energy | -1327.4059418 |
Report data
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