GENERAL INFO

Title: /PFASA EtFOSE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500793
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C12H9F17NO3S
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 F7 1.354346
C1 F8 1.337859
C1 C2 1.571129
C1 C3 1.562047
C2 F6 1.355935
C2 F5 1.347092
C2 C4 1.570232
C3 F10 1.358297
C3 C30 1.579406
C3 F9 1.341666
C4 F13 1.355836
C4 F12 1.353605
C4 S11 1.909100
S11 O14 1.439229
S11 O15 1.436027
S11 N16 1.588906
N16 C17 1.497450
N16 C24 1.487992
C17 H18 1.089226
C17 H19 1.090652
C17 C20 1.555437
C20 H22 1.124742
C20 O23 1.335921
C20 H21 1.125508
C24 H26 1.096832
C24 H27 1.088735
C24 C25 1.522082
C25 H29 1.090074
C25 H43 1.092926
C25 H28 1.089455
C30 F34 1.353627
C30 C31 1.583776
C30 F35 1.350747
C31 F37 1.331329
C31 F36 1.357375
C31 C32 1.565926
C32 F41 1.353501
C32 F42 1.345384
C32 C33 1.563522
C33 F40 1.313841
C33 F38 1.340548
C33 F39 1.348300

Total SCF energy

Value Units
Total Energy -2838.54189955609945 Eh
Nuclear Repulsion 5456.88104052588642 Eh
Electronic Energy -8295.42292066953087 Eh
One Electron Energy -14848.17332623652874 Eh
Two Electron Energy 6552.75040556699878 Eh
Potential Energy -5668.82509918673532 Eh
Kinetic Energy 2830.28319963063586 Eh
Virial Ratio 2.00291797652141

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -46.164319606 49.176265729 3.011946123
y 15.320859782 -17.123925670 -1.803065888
z -8.489265912 9.210301440 0.721035528
μ [Debye] 9.108989214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2838.54189956 Eh
Dispersion correction -0.09257494 Eh
Final Single Point Energy -2838.67643334 Eh
Nuclear Repulsion 5456.88104053 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 F7 1.354346
C1 F8 1.337859
C1 C2 1.571129
C1 C3 1.562047
C2 F6 1.355935
C2 F5 1.347092
C2 C4 1.570232
C3 F10 1.358297
C3 C30 1.579406
C3 F9 1.341666
C4 F13 1.355836
C4 F12 1.353605
C4 S11 1.909100
S11 O14 1.439229
S11 O15 1.436027
S11 N16 1.588906
N16 C17 1.497450
N16 C24 1.487992
C17 H18 1.089226
C17 H19 1.090652
C17 C20 1.555437
C20 H22 1.124742
C20 O23 1.335921
C20 H21 1.125508
C24 H26 1.096832
C24 H27 1.088735
C24 C25 1.522082
C25 H29 1.090074
C25 H43 1.092926
C25 H28 1.089455
C30 F34 1.353627
C30 C31 1.583776
C30 F35 1.350747
C31 F37 1.331329
C31 F36 1.357375
C31 C32 1.565926
C32 F41 1.353501
C32 F42 1.345384
C32 C33 1.563522
C33 F40 1.313841
C33 F38 1.340548
C33 F39 1.348300

Total SCF energy

Value Units
Total Energy -2838.58385711063193 Eh
Nuclear Repulsion 5260.76441866298137 Eh
Electronic Energy -8099.34827535901604 Eh
One Electron Energy -14451.70308701162685 Eh
Two Electron Energy 6352.35481165261081 Eh
Potential Energy -5667.94854855264839 Eh
Kinetic Energy 2829.36469144201646 Eh
Virial Ratio 2.00325838719077

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -46.164319606 49.176259776 3.011940169
y 15.320859782 -17.123877638 -1.803017856
z -8.489265912 9.210261139 0.720995227
μ [Debye] 9.108894460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2838.58385711 Eh
Dispersion correction -0.09257494 Eh
Final Single Point Energy -2838.67643205 Eh
Nuclear Repulsion 5260.76441866 Eh
Zero point vibrational energy 0.23919884 Eh
Total enthalpy -2838.40271759 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05501946 Eh
Rotational entropy 0.01741444 Eh
Translational entropy 0.0213368 Eh
Final entropy 0.0937707 Eh
Final Gibbs free energy -2838.49648829 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 F7 1.354346
C1 F8 1.337859
C1 C2 1.571129
C1 C3 1.562047
C2 F6 1.355935
C2 F5 1.347092
C2 C4 1.570232
C3 F10 1.358297
C3 C30 1.579406
C3 F9 1.341666
C4 F13 1.355836
C4 F12 1.353605
C4 S11 1.909100
S11 O14 1.439229
S11 O15 1.436027
S11 N16 1.588906
N16 C17 1.497450
N16 C24 1.487992
C17 H18 1.089226
C17 H19 1.090652
C17 C20 1.555437
C20 H22 1.124742
C20 O23 1.335921
C20 H21 1.125508
C24 H26 1.096832
C24 H27 1.088735
C24 C25 1.522082
C25 H29 1.090074
C25 H43 1.092926
C25 H28 1.089455
C30 F34 1.353627
C30 C31 1.583776
C30 F35 1.350747
C31 F37 1.331329
C31 F36 1.357375
C31 C32 1.565926
C32 F41 1.353501
C32 F42 1.345384
C32 C33 1.563522
C33 F40 1.313841
C33 F38 1.340548
C33 F39 1.348300

Total SCF energy

Value Units
Total Energy -2827.60332498692333 Eh
Nuclear Repulsion 5260.76441866298137 Eh
Electronic Energy -8088.36774364990470 Eh
One Electron Energy -14448.57379853287966 Eh
Two Electron Energy 6360.20605488297497 Eh
Potential Energy -5652.60202637074144 Eh
Kinetic Energy 2824.99870138381857 Eh
Virial Ratio 2.00092199107979
CCSD Energy -2834.98591294 Eh
CCSD(T) Energy -2835.24128374
T1 diagnostic 0.012066118

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -46.164319606 49.179111476 3.014791870
y 15.320859782 -17.135802038 -1.814942256
z -8.489265912 9.181288550 0.692022639
μ [Debye] 9.115768193

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2827.60332499 Eh
Final Single Point Energy -2835.24128375 Eh
Nuclear Repulsion 5260.76441866 Eh
CCSD Energy -2834.98591294 Eh
CCSD(T) Energy -2835.24128374

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