GENERAL INFO

Title: /PFP PFOPA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500843
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C8HF17O3P
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 |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C5 1.571237
C1 C2 1.570161
C1 F14 1.349712
C1 F15 1.347759
C2 F12 1.347559
C2 F13 1.349579
C2 C3 1.567125
C3 F10 1.346454
C3 C4 1.563248
C3 F11 1.349020
C4 F30 1.333150
C4 F8 1.335627
C4 F9 1.338946
C5 F17 1.350957
C5 F16 1.346854
C5 C6 1.570930
C6 F19 1.349160
C6 C7 1.571448
C6 F18 1.353752
C7 C22 1.555831
C7 F20 1.350923
C7 F21 1.353076
C22 F24 1.368084
C22 F23 1.381531
P25 C22 1.915309
P25 O26 1.478308
P25 O27 1.485705
P25 O28 1.640291
O28 H29 0.962296

Total SCF energy

Value Units
Total Energy -2570.03521205715515 Eh
Nuclear Repulsion 3896.63349266574687 Eh
Electronic Energy -6466.66869961231532 Eh
One Electron Energy -11362.10493757276890 Eh
Two Electron Energy 4895.43623796045358 Eh
Potential Energy -5132.31096272298873 Eh
Kinetic Energy 2562.27575066583358 Eh
Virial Ratio 2.00302834751073

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -12.751612428 17.908550624 5.156938196
y 14.447828293 -20.928432950 -6.480604657
z 1.170255346 -3.585205494 -2.414950148
μ [Debye] 21.927959277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2570.03521206 Eh
Dispersion correction -0.05756788 Eh
Final Single Point Energy -2570.09928707 Eh
Nuclear Repulsion 3896.63349267 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 C5 1.571237
C1 C2 1.570161
C1 F14 1.349712
C1 F15 1.347759
C2 F12 1.347559
C2 F13 1.349579
C2 C3 1.567125
C3 F10 1.346454
C3 C4 1.563248
C3 F11 1.349020
C4 F30 1.333150
C4 F8 1.335627
C4 F9 1.338946
C5 F17 1.350957
C5 F16 1.346854
C5 C6 1.570930
C6 F19 1.349160
C6 C7 1.571448
C6 F18 1.353752
C7 C22 1.555831
C7 F20 1.350923
C7 F21 1.353076
C22 F24 1.368084
C22 F23 1.381531
P25 C22 1.915309
P25 O26 1.478308
P25 O27 1.485705
P25 O28 1.640291
O28 H29 0.962296

Total SCF energy

Value Units
Total Energy -2570.04172051343176 Eh
Nuclear Repulsion 3863.44772271973079 Eh
Electronic Energy -6433.48943558230894 Eh
One Electron Energy -11295.62448423942806 Eh
Two Electron Energy 4862.13504865711911 Eh
Potential Energy -5131.81505467138686 Eh
Kinetic Energy 2561.77333415795511 Eh
Virial Ratio 2.00322760263183

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -12.751612428 17.908544203 5.156931776
y 14.447828293 -20.928430414 -6.480602121
z 1.170255346 -3.585171414 -2.414916068
μ [Debye] 21.927920430

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2570.04172051 Eh
Dispersion correction -0.05756788 Eh
Final Single Point Energy -2570.0992884 Eh
Nuclear Repulsion 3863.44772272 Eh
Zero point vibrational energy 0.12167684 Eh
Total enthalpy -2569.94882291 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04455887 Eh
Rotational entropy 0.0171992 Eh
Translational entropy 0.0211479 Eh
Final entropy 0.08290597 Eh
Final Gibbs free energy -2570.03172888 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 C5 1.571237
C1 C2 1.570161
C1 F14 1.349712
C1 F15 1.347759
C2 F12 1.347559
C2 F13 1.349579
C2 C3 1.567125
C3 F10 1.346454
C3 C4 1.563248
C3 F11 1.349020
C4 F30 1.333150
C4 F8 1.335627
C4 F9 1.338946
C5 F17 1.350957
C5 F16 1.346854
C5 C6 1.570930
C6 F19 1.349160
C6 C7 1.571448
C6 F18 1.353752
C7 C22 1.555831
C7 F20 1.350923
C7 F21 1.353076
C22 F24 1.368084
C22 F23 1.381531
P25 C22 1.915309
P25 O26 1.478308
P25 O27 1.485705
P25 O28 1.640291
O28 H29 0.962296

Total SCF energy

Value Units
Total Energy -2560.42196078926418 Eh
Nuclear Repulsion 3863.44772271973079 Eh
Electronic Energy -6423.86968350899497 Eh
One Electron Energy -11293.25636902888982 Eh
Two Electron Energy 4869.38668551989485 Eh
Potential Energy -5118.48583892059651 Eh
Kinetic Energy 2558.06387813133233 Eh
Virial Ratio 2.00092182321094
CCSD Energy -2566.7997076 Eh
CCSD(T) Energy -2567.00940486
T1 diagnostic 0.011714390

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -12.751612428 17.945954907 5.194342479
y 14.447828293 -21.025609829 -6.577781536
z 1.170255346 -3.693123165 -2.522867819
μ [Debye] 22.248104781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2560.42196079 Eh
Final Single Point Energy -2567.00940486 Eh
Nuclear Repulsion 3863.44772272 Eh
CCSD Energy -2566.7997076 Eh
CCSD(T) Energy -2567.00940486

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