GENERAL INFO

Title: /PFP 6:8 PFPi
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500848
Program: Orca 6.1.1 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C14F30O2P
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 F15 1.347662
C1 C5 1.570318
C1 C2 1.569452
C1 F14 1.349042
C2 C3 1.566619
C2 F12 1.347536
C2 F13 1.349354
C3 C4 1.563032
C3 F10 1.346182
C3 F11 1.348848
C4 F8 1.335630
C4 F9 1.338346
C4 F28 1.333085
C5 F16 1.346726
C5 F17 1.350413
C5 C6 1.570217
C6 F18 1.351156
C6 C7 1.569635
C6 F19 1.349303
C7 C22 1.556838
C7 F20 1.350758
C7 F21 1.350981
C22 F23 1.367831
C22 F24 1.368879
P25 C22 1.927893
P25 C29 1.927682
P25 O26 1.478246
P25 O27 1.478230
C29 C30 1.556657
C29 F36 1.368957
C29 F35 1.367812
C30 F38 1.350896
C30 F37 1.350970
C30 C31 1.569445
C31 F40 1.349569
C31 F39 1.351106
C31 C32 1.569275
C32 F42 1.350806
C32 F41 1.347651
C32 C33 1.566891
C33 F43 1.349473
C33 F44 1.347051
C33 C34 1.562886
C34 F47 1.335703
C34 F46 1.340491
C34 F45 1.333658

Total SCF energy

Value Units
Total Energy -4020.81376262466074 Eh
Nuclear Repulsion 7799.80607339214566 Eh
Electronic Energy -11820.61980721648251 Eh
One Electron Energy -21180.40496981887918 Eh
Two Electron Energy 9359.78516260239667 Eh
Potential Energy -8029.41295103623634 Eh
Kinetic Energy 4008.59918841157605 Eh
Virial Ratio 2.00304709292174

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.547115420 -2.501544329 -0.954428910
y 2.938082814 -4.560052633 -1.621969819
z -1.976563986 4.314561705 2.337997720
μ [Debye] 7.628762822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4020.81376262 Eh
Dispersion correction -0.09448114 Eh
Final Single Point Energy -4020.9230648 Eh
Nuclear Repulsion 7799.80607339 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 F15 1.347662
C1 C5 1.570318
C1 C2 1.569452
C1 F14 1.349042
C2 C3 1.566619
C2 F12 1.347536
C2 F13 1.349354
C3 C4 1.563032
C3 F10 1.346182
C3 F11 1.348848
C4 F8 1.335630
C4 F9 1.338346
C4 F28 1.333085
C5 F16 1.346726
C5 F17 1.350413
C5 C6 1.570217
C6 F18 1.351156
C6 C7 1.569635
C6 F19 1.349303
C7 C22 1.556838
C7 F20 1.350758
C7 F21 1.350981
C22 F23 1.367831
C22 F24 1.368879
P25 C22 1.927893
P25 C29 1.927682
P25 O26 1.478246
P25 O27 1.478230
C29 C30 1.556657
C29 F36 1.368957
C29 F35 1.367812
C30 F38 1.350896
C30 F37 1.350970
C30 C31 1.569445
C31 F40 1.349569
C31 F39 1.351106
C31 C32 1.569275
C32 F42 1.350806
C32 F41 1.347651
C32 C33 1.566891
C33 F43 1.349473
C33 F44 1.347051
C33 C34 1.562886
C34 F47 1.335703
C34 F46 1.340491
C34 F45 1.333658

Total SCF energy

Value Units
Total Energy -4020.82858155793065 Eh
Nuclear Repulsion 7708.85999491864186 Eh
Electronic Energy -11729.68857218555968 Eh
One Electron Energy -20998.31075532705654 Eh
Two Electron Energy 9268.62218314149686 Eh
Potential Energy -8028.54840657242130 Eh
Kinetic Energy 4007.71982501449111 Eh
Virial Ratio 2.00327087648733

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.547115420 -2.501376112 -0.954260692
y 2.938082814 -4.560158981 -1.622076167
z -1.976563986 4.314572885 2.338008900
μ [Debye] 7.628795089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4020.82858156 Eh
Dispersion correction -0.09448114 Eh
Final Single Point Energy -4020.9230627 Eh
Nuclear Repulsion 7708.85999492 Eh
Zero point vibrational energy 0.18133325 Eh
Total enthalpy -4020.69579708 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.07687386 Eh
Rotational entropy 0.01876213 Eh
Translational entropy 0.02181818 Eh
Final entropy 0.11745417 Eh
Final Gibbs free energy -4020.81325125 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 F15 1.347662
C1 C5 1.570318
C1 C2 1.569452
C1 F14 1.349042
C2 C3 1.566619
C2 F12 1.347536
C2 F13 1.349354
C3 C4 1.563032
C3 F10 1.346182
C3 F11 1.348848
C4 F8 1.335630
C4 F9 1.338346
C4 F28 1.333085
C5 F16 1.346726
C5 F17 1.350413
C5 C6 1.570217
C6 F18 1.351156
C6 C7 1.569635
C6 F19 1.349303
C7 C22 1.556838
C7 F20 1.350758
C7 F21 1.350981
C22 F23 1.367831
C22 F24 1.368879
P25 C22 1.927893
P25 C29 1.927682
P25 O26 1.478246
P25 O27 1.478230
C29 C30 1.556657
C29 F36 1.368957
C29 F35 1.367812
C30 F38 1.350896
C30 F37 1.350970
C30 C31 1.569445
C31 F40 1.349569
C31 F39 1.351106
C31 C32 1.569275
C32 F42 1.350806
C32 F41 1.347651
C32 C33 1.566891
C33 F43 1.349473
C33 F44 1.347051
C33 C34 1.562886
C34 F47 1.335703
C34 F46 1.340491
C34 F45 1.333658

Total SCF energy

Value Units
Total Energy -4005.44806616890946 Eh
Nuclear Repulsion 7708.85999491864186 Eh
Electronic Energy -11714.30806108755132 Eh
One Electron Energy -20994.46003176338854 Eh
Two Electron Energy 9280.15197067583722 Eh
Potential Energy -8007.19792321830755 Eh
Kinetic Energy 4001.74985704939763 Eh
Virial Ratio 2.00092414799816
CCSD Energy -4015.77061229 Eh
CCSD(T) Energy -4016.1055046
T1 diagnostic 0.011559613

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.547115420 -2.535759955 -0.988644536
y 2.938082814 -4.631673641 -1.693590828
z -1.976563986 4.328684298 2.352120312
μ [Debye] 7.783937501

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4005.44806617 Eh
Final Single Point Energy -4016.1055046 Eh
Nuclear Repulsion 7708.85999492 Eh
CCSD Energy -4015.77061229 Eh
CCSD(T) Energy -4016.1055046

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