GENERAL INFO
| Title: | /PFCA PFOA (Decarboxylated) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500825 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C7F15 |
| 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 | F16 | 1.346044 |
| C1 | C5 | 1.566219 |
| C1 | F15 | 1.349994 |
| C1 | C2 | 1.568592 |
| C2 | C3 | 1.572414 |
| C2 | F14 | 1.352449 |
| C2 | F13 | 1.350126 |
| C3 | F12 | 1.358217 |
| C3 | C4 | 1.558744 |
| C3 | F11 | 1.346246 |
| C4 | F9 | 1.335335 |
| C4 | F8 | 1.345475 |
| C4 | F10 | 1.327623 |
| C5 | F17 | 1.368178 |
| C5 | F18 | 1.351108 |
| C5 | C6 | 1.557177 |
| C6 | F20 | 1.370250 |
| C6 | C7 | 1.501265 |
| C6 | F19 | 1.412397 |
| C7 | F21 | 1.421303 |
| C7 | F22 | 1.428230 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1764.44877500008033 | Eh |
| Nuclear Repulsion | 2449.07953849674595 | Eh |
| Electronic Energy | -4213.52829884682797 | Eh |
| One Electron Energy | -7357.01977744359101 | Eh |
| Two Electron Energy | 3143.49147859676305 | Eh |
| Potential Energy | -3523.20587223411349 | Eh |
| Kinetic Energy | 1758.75709723403338 | Eh |
| Virial Ratio | 2.00323619320428 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.419543952 | 4.496909251 | 4.077365299 |
| y | 0.227984350 | -2.211568635 | -1.983584285 |
| z | -0.147866563 | 1.503780319 | 1.355913756 |
| μ [Debye] | 12.029451177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1764.448775 | Eh |
| Dispersion correction | -0.03766358 | Eh |
| Final Single Point Energy | -1764.49341008 | Eh |
| Nuclear Repulsion | 2449.0795385 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F16 | 1.346044 |
| C1 | C5 | 1.566219 |
| C1 | F15 | 1.349994 |
| C1 | C2 | 1.568592 |
| C2 | C3 | 1.572414 |
| C2 | F14 | 1.352449 |
| C2 | F13 | 1.350126 |
| C3 | F12 | 1.358217 |
| C3 | C4 | 1.558744 |
| C3 | F11 | 1.346246 |
| C4 | F9 | 1.335335 |
| C4 | F8 | 1.345475 |
| C4 | F10 | 1.327623 |
| C5 | F17 | 1.368178 |
| C5 | F18 | 1.351108 |
| C5 | C6 | 1.557177 |
| C6 | F20 | 1.370250 |
| C6 | C7 | 1.501265 |
| C6 | F19 | 1.412397 |
| C7 | F21 | 1.421303 |
| C7 | F22 | 1.428230 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1764.45574440119344 | Eh |
| Nuclear Repulsion | 2419.82581365813166 | Eh |
| Electronic Energy | -4184.28155275024073 | Eh |
| One Electron Energy | -7298.16535150024447 | Eh |
| Two Electron Energy | 3113.88379875000373 | Eh |
| Potential Energy | -3522.92672750099973 | Eh |
| Kinetic Energy | 1758.47098309980652 | Eh |
| Virial Ratio | 2.00340338928473 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.419543952 | 4.496906124 | 4.077362172 |
| y | 0.227984350 | -2.211576182 | -1.983591832 |
| z | -0.147866563 | 1.503774339 | 1.355907776 |
| μ [Debye] | 12.029448015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1764.4557444 | Eh |
| Dispersion correction | -0.03766358 | Eh |
| Final Single Point Energy | -1764.49340798 | Eh |
| Nuclear Repulsion | 2419.82581366 | Eh |
| Zero point vibrational energy | 0.08195835 | Eh |
| Total enthalpy | -1764.39009289 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03096925 | Eh |
| Rotational entropy | 0.0162353 | Eh |
| Translational entropy | 0.02072054 | Eh |
| Final entropy | 0.06792509 | Eh |
| Final Gibbs free energy | -1764.45801798 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F16 | 1.346044 |
| C1 | C5 | 1.566219 |
| C1 | F15 | 1.349994 |
| C1 | C2 | 1.568592 |
| C2 | C3 | 1.572414 |
| C2 | F14 | 1.352449 |
| C2 | F13 | 1.350126 |
| C3 | F12 | 1.358217 |
| C3 | C4 | 1.558744 |
| C3 | F11 | 1.346246 |
| C4 | F9 | 1.335335 |
| C4 | F8 | 1.345475 |
| C4 | F10 | 1.327623 |
| C5 | F17 | 1.368178 |
| C5 | F18 | 1.351108 |
| C5 | C6 | 1.557177 |
| C6 | F20 | 1.370250 |
| C6 | C7 | 1.501265 |
| C6 | F19 | 1.412397 |
| C7 | F21 | 1.421303 |
| C7 | F22 | 1.428230 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1757.36056632838699 | Eh |
| Nuclear Repulsion | 2419.82581365813166 | Eh |
| Electronic Energy | -4177.18637998651866 | Eh |
| One Electron Energy | -7296.82790961115916 | Eh |
| Two Electron Energy | 3119.64152962464050 | Eh |
| Potential Energy | -3513.06664781996642 | Eh |
| Kinetic Energy | 1755.70608149157943 | Eh |
| Virial Ratio | 2.00094234727227 | |
| CCSD Energy | -1762.22615934 | Eh |
| CCSD(T) Energy | -1762.38226998 | |
| T1 diagnostic | 0.011685492 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.419543952 | 4.610714973 | 4.191171021 |
| y | 0.227984350 | -2.295998877 | -2.068014527 |
| z | -0.147866563 | 1.579543025 | 1.431676462 |
| μ [Debye] | 12.424244171 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1757.36056633 | Eh |
| Final Single Point Energy | -1762.38226998 | Eh |
| Nuclear Repulsion | 2419.82581366 | Eh |
| CCSD Energy | -1762.22615934 | Eh |
| CCSD(T) Energy | -1762.38226998 |
Report data
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