GENERAL INFO
| Title: | /PFCA P5MHpA (Decarboxylated) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500824 |
| 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 | F8 | 1.401476 |
| C1 | C3 | 1.578294 |
| C1 | C2 | 1.585385 |
| C1 | C14 | 1.569608 |
| C2 | F6 | 1.351465 |
| C2 | F7 | 1.337749 |
| C2 | C19 | 1.575072 |
| C3 | F9 | 1.355125 |
| C3 | F18 | 1.363937 |
| C3 | C4 | 1.552272 |
| C4 | F11 | 1.402891 |
| C4 | F10 | 1.369696 |
| C4 | C5 | 1.500804 |
| C5 | F13 | 1.416498 |
| C5 | F12 | 1.418944 |
| C14 | F16 | 1.320655 |
| C14 | F15 | 1.353742 |
| C14 | F17 | 1.341858 |
| C19 | F21 | 1.346030 |
| C19 | F22 | 1.336824 |
| C19 | F20 | 1.336125 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1764.44910614365176 | Eh |
| Nuclear Repulsion | 2531.47777142925452 | Eh |
| Electronic Energy | -4295.92686031471021 | Eh |
| One Electron Energy | -7523.26486241993371 | Eh |
| Two Electron Energy | 3227.33800210522350 | Eh |
| Potential Energy | -3523.31933611487966 | Eh |
| Kinetic Energy | 1758.87022997122790 | Eh |
| Virial Ratio | 2.00317185206581 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.254332883 | 2.000122508 | 1.745789625 |
| y | 0.347166667 | -2.675745146 | -2.328578479 |
| z | 0.035340461 | -0.715657920 | -0.680317458 |
| μ [Debye] | 7.596911214 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1764.44910614 | Eh |
| Dispersion correction | -0.04027272 | Eh |
| Final Single Point Energy | -1764.49643684 | Eh |
| Nuclear Repulsion | 2531.47777143 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F8 | 1.401476 |
| C1 | C3 | 1.578294 |
| C1 | C2 | 1.585385 |
| C1 | C14 | 1.569608 |
| C2 | F6 | 1.351465 |
| C2 | F7 | 1.337749 |
| C2 | C19 | 1.575072 |
| C3 | F9 | 1.355125 |
| C3 | F18 | 1.363937 |
| C3 | C4 | 1.552272 |
| C4 | F11 | 1.402891 |
| C4 | F10 | 1.369696 |
| C4 | C5 | 1.500804 |
| C5 | F13 | 1.416498 |
| C5 | F12 | 1.418944 |
| C14 | F16 | 1.320655 |
| C14 | F15 | 1.353742 |
| C14 | F17 | 1.341858 |
| C19 | F21 | 1.346030 |
| C19 | F22 | 1.336824 |
| C19 | F20 | 1.336125 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1764.45616210470621 | Eh |
| Nuclear Repulsion | 2503.62999106908137 | Eh |
| Electronic Energy | -4268.08615613767688 | Eh |
| One Electron Energy | -7467.42425525655290 | Eh |
| Two Electron Energy | 3199.33809911887647 | Eh |
| Potential Energy | -3522.93407043177785 | Eh |
| Kinetic Energy | 1758.47790832707165 | Eh |
| Virial Ratio | 2.00339967522442 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.254332883 | 2.000114325 | 1.745781442 |
| y | 0.347166667 | -2.675739049 | -2.328572382 |
| z | 0.035340461 | -0.715661812 | -0.680321350 |
| μ [Debye] | 7.596889243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1764.4561621 | Eh |
| Dispersion correction | -0.04027272 | Eh |
| Final Single Point Energy | -1764.49643483 | Eh |
| Nuclear Repulsion | 2503.62999107 | Eh |
| Zero point vibrational energy | 0.08228769 | Eh |
| Total enthalpy | -1764.39323779 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02987167 | Eh |
| Rotational entropy | 0.01607773 | Eh |
| Translational entropy | 0.02072054 | Eh |
| Final entropy | 0.06666993 | Eh |
| Final Gibbs free energy | -1764.45990772 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F8 | 1.401476 |
| C1 | C3 | 1.578294 |
| C1 | C2 | 1.585385 |
| C1 | C14 | 1.569608 |
| C2 | F6 | 1.351465 |
| C2 | F7 | 1.337749 |
| C2 | C19 | 1.575072 |
| C3 | F9 | 1.355125 |
| C3 | F18 | 1.363937 |
| C3 | C4 | 1.552272 |
| C4 | F11 | 1.402891 |
| C4 | F10 | 1.369696 |
| C4 | C5 | 1.500804 |
| C5 | F13 | 1.416498 |
| C5 | F12 | 1.418944 |
| C14 | F16 | 1.320655 |
| C14 | F15 | 1.353742 |
| C14 | F17 | 1.341858 |
| C19 | F21 | 1.346030 |
| C19 | F22 | 1.336824 |
| C19 | F20 | 1.336125 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1757.35955708593337 | Eh |
| Nuclear Repulsion | 2503.62999106908137 | Eh |
| Electronic Energy | -4260.98954815501475 | Eh |
| One Electron Energy | -7466.05024830655657 | Eh |
| Two Electron Energy | 3205.06070015154182 | Eh |
| Potential Energy | -3513.05615537319773 | Eh |
| Kinetic Energy | 1755.69659828726435 | Eh |
| Virial Ratio | 2.00094717891479 | |
| CCSD Energy | -1762.23115716 | Eh |
| CCSD(T) Energy | -1762.38801313 | |
| T1 diagnostic | 0.011693743 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.254332883 | 2.106686114 | 1.852353231 |
| y | 0.347166667 | -2.871451146 | -2.524284480 |
| z | 0.035340461 | -0.803336392 | -0.767995930 |
| μ [Debye] | 8.194309865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1757.35955709 | Eh |
| Final Single Point Energy | -1762.38801313 | Eh |
| Nuclear Repulsion | 2503.62999107 | Eh |
| CCSD Energy | -1762.23115716 | Eh |
| CCSD(T) Energy | -1762.38801313 |
Report data
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