GENERAL INFO

Title: /PFP 6:6 PFPi
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500847
Program: Orca 6.1.1 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C12F26O2P
Calculation type: Geometry optimization
Method: DFT ( B3LYP D3 )
Calculation type: Geometry optimization Minimum
Method:
Calculation type: Single point
Method: DFT ( B3LYP D3 )
Calculation type: Geometry optimization
Method: ( Grid 0.1 )
Calculation type: Single point
Method: DLPNO-CCSD(T)
Calculation type: Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C3 1.567209
C1 F8 1.347137
C1 C2 1.563181
C1 F9 1.349539
C2 F7 1.335679
C2 F41 1.333725
C2 F6 1.340578
C3 F11 1.351082
C3 F10 1.347427
C3 C4 1.569857
C4 F13 1.349103
C4 F12 1.352134
C4 C5 1.571229
C5 F15 1.353366
C5 F14 1.347622
C5 C16 1.556423
C16 F17 1.372695
C16 F18 1.363644
P19 C22 1.928676
P19 O21 1.477183
P19 C16 1.935959
P19 O20 1.479179
C22 F28 1.367689
C22 C23 1.557659
C22 F29 1.368066
C23 F31 1.350224
C23 C24 1.569939
C23 F30 1.351615
C24 F32 1.351084
C24 F33 1.349416
C24 C25 1.569737
C25 F34 1.347643
C25 F35 1.350832
C25 C26 1.567238
C26 F37 1.347061
C26 F36 1.349517
C26 C27 1.563121
C27 F38 1.333664
C27 F40 1.335734
C27 F39 1.340522

Total SCF energy

Value Units
Total Energy -3545.22317834945443 Eh
Nuclear Repulsion 6531.03553508687855 Eh
Electronic Energy -10076.25870354364088 Eh
One Electron Energy -17985.47635828669445 Eh
Two Electron Energy 7909.21765474305266 Eh
Potential Energy -7079.74595386701640 Eh
Kinetic Energy 3534.52277551756197 Eh
Virial Ratio 2.00302739676938

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.116500136 0.490056418 0.373556282
y 5.011950132 -8.244597187 -3.232647055
z 1.316466953 -2.327447542 -1.010980588
μ [Debye] 8.661391804

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3545.22317835 Eh
Dispersion correction -0.0822646 Eh
Final Single Point Energy -3545.31777272 Eh
Nuclear Repulsion 6531.03553509 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C3 1.567209
C1 F8 1.347137
C1 C2 1.563181
C1 F9 1.349539
C2 F7 1.335679
C2 F41 1.333725
C2 F6 1.340578
C3 F11 1.351082
C3 F10 1.347427
C3 C4 1.569857
C4 F13 1.349103
C4 F12 1.352134
C4 C5 1.571229
C5 F15 1.353366
C5 F14 1.347622
C5 C16 1.556423
C16 F17 1.372695
C16 F18 1.363644
P19 C22 1.928676
P19 O21 1.477183
P19 C16 1.935959
P19 O20 1.479179
C22 F28 1.367689
C22 C23 1.557659
C22 F29 1.368066
C23 F31 1.350224
C23 C24 1.569939
C23 F30 1.351615
C24 F32 1.351084
C24 F33 1.349416
C24 C25 1.569737
C25 F34 1.347643
C25 F35 1.350832
C25 C26 1.567238
C26 F37 1.347061
C26 F36 1.349517
C26 C27 1.563121
C27 F38 1.333664
C27 F40 1.335734
C27 F39 1.340522

Total SCF energy

Value Units
Total Energy -3545.23550634643152 Eh
Nuclear Repulsion 6443.32821416320621 Eh
Electronic Energy -9988.56372604852731 Eh
One Electron Energy -17809.94493310847974 Eh
Two Electron Energy 7821.38120705995334 Eh
Potential Energy -7078.96402261182175 Eh
Kinetic Energy 3533.72851626539023 Eh
Virial Ratio 2.00325633110412

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.116500136 0.489981495 0.373481359
y 5.011950132 -8.244567058 -3.232616926
z 1.316466953 -2.327458869 -1.010991916
μ [Debye] 8.661306821

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3545.23550635 Eh
Dispersion correction -0.0822646 Eh
Final Single Point Energy -3545.31777095 Eh
Nuclear Repulsion 6443.32821416 Eh
Zero point vibrational energy 0.15736764 Eh
Total enthalpy -3545.12028887 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.06585832 Eh
Rotational entropy 0.01841941 Eh
Translational entropy 0.02162931 Eh
Final entropy 0.10590703 Eh
Final Gibbs free energy -3545.2261959 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C3 1.567209
C1 F8 1.347137
C1 C2 1.563181
C1 F9 1.349539
C2 F7 1.335679
C2 F41 1.333725
C2 F6 1.340578
C3 F11 1.351082
C3 F10 1.347427
C3 C4 1.569857
C4 F13 1.349103
C4 F12 1.352134
C4 C5 1.571229
C5 F15 1.353366
C5 F14 1.347622
C5 C16 1.556423
C16 F17 1.372695
C16 F18 1.363644
P19 C22 1.928676
P19 O21 1.477183
P19 C16 1.935959
P19 O20 1.479179
C22 F28 1.367689
C22 C23 1.557659
C22 F29 1.368066
C23 F31 1.350224
C23 C24 1.569939
C23 F30 1.351615
C24 F32 1.351084
C24 F33 1.349416
C24 C25 1.569737
C25 F34 1.347643
C25 F35 1.350832
C25 C26 1.567238
C26 F37 1.347061
C26 F36 1.349517
C26 C27 1.563121
C27 F38 1.333664
C27 F40 1.335734
C27 F39 1.340522

Total SCF energy

Value Units
Total Energy -3531.76549466661345 Eh
Nuclear Repulsion 6443.32821416320621 Eh
Electronic Energy -9975.09370882981966 Eh
One Electron Energy -17806.58080170765606 Eh
Two Electron Energy 7831.48709287783640 Eh
Potential Energy -7060.27956199247092 Eh
Kinetic Energy 3528.51406732585701 Eh
Virial Ratio 2.00092147212076
CCSD Energy -3540.77523458 Eh
CCSD(T) Energy -3541.0683541
T1 diagnostic 0.011660458

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.116500136 0.500406193 0.383906057
y 5.011950132 -8.370126261 -3.358176129
z 1.316466953 -2.345675189 -1.029208236
μ [Debye] 8.980859868

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3531.76549467 Eh
Final Single Point Energy -3541.0683541 Eh
Nuclear Repulsion 6443.32821416 Eh
CCSD Energy -3540.77523458 Eh
CCSD(T) Energy -3541.0683541

Report data Creative Commons License
This HTML file Creative Commons License