GENERAL INFO

Title: /FT 8:2 FTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500839
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C10H4F17O3S
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 H8 1.088000
C1 H19 1.088337
C1 S22 1.823316
C1 C2 1.522866
C2 H20 1.089122
C2 C3 1.506214
C2 H21 1.090772
C3 C4 1.560288
C3 F15 1.372121
C3 F16 1.367855
C4 C5 1.568267
C4 F18 1.352797
C4 F17 1.356267
C5 F14 1.346820
C5 F13 1.351296
C5 C6 1.570866
C6 F11 1.349710
C6 C7 1.570761
C6 F12 1.347072
C7 C26 1.569798
C7 F10 1.348622
C7 F9 1.347238
S22 O25 1.465256
S22 O24 1.460771
S22 O23 1.465356
C26 F28 1.347598
C26 C29 1.566837
C26 F27 1.348838
C29 C30 1.563346
C29 F32 1.348758
C29 F31 1.345939
C30 F34 1.332881
C30 F33 1.335555
C30 F35 1.337594

Total SCF energy

Value Units
Total Energy -2704.77088332263384 Eh
Nuclear Repulsion 4144.91412012610181 Eh
Electronic Energy -6849.68500391611451 Eh
One Electron Energy -12036.06217814160482 Eh
Two Electron Energy 5186.37717422549031 Eh
Potential Energy -5401.32311320409644 Eh
Kinetic Energy 2696.55222988146261 Eh
Virial Ratio 2.00304783766103

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 13.609061856 -16.387247647 -2.778185791
y 43.234705828 -54.570196872 -11.335491044
z -14.679296171 18.353391907 3.674095736
μ [Debye] 31.100501055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2704.77088332 Eh
Dispersion correction -0.06629474 Eh
Final Single Point Energy -2704.84576624 Eh
Nuclear Repulsion 4144.91412013 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 H8 1.088000
C1 H19 1.088337
C1 S22 1.823316
C1 C2 1.522866
C2 H20 1.089122
C2 C3 1.506214
C2 H21 1.090772
C3 C4 1.560288
C3 F15 1.372121
C3 F16 1.367855
C4 C5 1.568267
C4 F18 1.352797
C4 F17 1.356267
C5 F14 1.346820
C5 F13 1.351296
C5 C6 1.570866
C6 F11 1.349710
C6 C7 1.570761
C6 F12 1.347072
C7 C26 1.569798
C7 F10 1.348622
C7 F9 1.347238
S22 O25 1.465256
S22 O24 1.460771
S22 O23 1.465356
C26 F28 1.347598
C26 C29 1.566837
C26 F27 1.348838
C29 C30 1.563346
C29 F32 1.348758
C29 F31 1.345939
C30 F34 1.332881
C30 F33 1.335555
C30 F35 1.337594

Total SCF energy

Value Units
Total Energy -2704.77947215943141 Eh
Nuclear Repulsion 4109.20100675099002 Eh
Electronic Energy -6813.98047205183593 Eh
One Electron Energy -11964.23980786855464 Eh
Two Electron Energy 5150.25933581671870 Eh
Potential Energy -5400.88137509158787 Eh
Kinetic Energy 2696.10190293215646 Eh
Virial Ratio 2.00321856129319

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 13.609061856 -16.387260902 -2.778199046
y 43.234705828 -54.570174625 -11.335468797
z -14.679296171 18.353414134 3.674117964
μ [Debye] 31.100473284

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2704.77947216 Eh
Dispersion correction -0.06629474 Eh
Final Single Point Energy -2704.8457669 Eh
Nuclear Repulsion 4109.20100675 Eh
Zero point vibrational energy 0.16894424 Eh
Total enthalpy -2704.64630881 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04827683 Eh
Rotational entropy 0.01753388 Eh
Translational entropy 0.02122557 Eh
Final entropy 0.08703628 Eh
Final Gibbs free energy -2704.73334509 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 H8 1.088000
C1 H19 1.088337
C1 S22 1.823316
C1 C2 1.522866
C2 H20 1.089122
C2 C3 1.506214
C2 H21 1.090772
C3 C4 1.560288
C3 F15 1.372121
C3 F16 1.367855
C4 C5 1.568267
C4 F18 1.352797
C4 F17 1.356267
C5 F14 1.346820
C5 F13 1.351296
C5 C6 1.570866
C6 F11 1.349710
C6 C7 1.570761
C6 F12 1.347072
C7 C26 1.569798
C7 F10 1.348622
C7 F9 1.347238
S22 O25 1.465256
S22 O24 1.460771
S22 O23 1.465356
C26 F28 1.347598
C26 C29 1.566837
C26 F27 1.348838
C29 C30 1.563346
C29 F32 1.348758
C29 F31 1.345939
C30 F34 1.332881
C30 F33 1.335555
C30 F35 1.337594

Total SCF energy

Value Units
Total Energy -2694.62228384153241 Eh
Nuclear Repulsion 4109.20100675099002 Eh
Electronic Energy -6803.82329059252243 Eh
One Electron Energy -11961.37791751987788 Eh
Two Electron Energy 5157.55462692735546 Eh
Potential Energy -5386.73712364555831 Eh
Kinetic Energy 2692.11483980402636 Eh
Virial Ratio 2.00093140307406
CCSD Energy -2701.3910488 Eh
CCSD(T) Energy -2701.61937711
T1 diagnostic 0.011956715

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 13.609061856 -16.388493168 -2.779431312
y 43.234705828 -54.773328059 -11.538622231
z -14.679296171 18.409959473 3.730663302
μ [Debye] 31.622959322

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2694.62228384 Eh
Final Single Point Energy -2701.61937711 Eh
Nuclear Repulsion 4109.20100675 Eh
CCSD Energy -2701.3910488 Eh
CCSD(T) Energy -2701.61937711

Report data Creative Commons License
This HTML file Creative Commons License