GENERAL INFO

Title: /FT 10:2 FTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500840
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C12H4F21O3S
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 H19 1.087795
C1 S22 1.823400
C1 C2 1.523266
C1 H8 1.087972
C2 H20 1.089357
C2 C3 1.505026
C2 H21 1.087128
C3 F15 1.371366
C3 C4 1.559998
C3 F16 1.369397
C4 F18 1.353765
C4 C5 1.571849
C4 F17 1.356926
C5 F13 1.346193
C5 F14 1.356794
C5 C6 1.563485
C6 F11 1.348508
C6 C7 1.567822
C6 F12 1.341610
C7 C26 1.574842
C7 F9 1.351372
C7 F10 1.346136
S22 O25 1.464307
S22 O23 1.468570
S22 O24 1.459650
C26 C29 1.583095
C26 F27 1.351553
C26 F28 1.351274
C29 C30 1.562928
C29 F31 1.357749
C29 F32 1.337608
C30 F33 1.353964
C30 C35 1.568775
C30 F34 1.338941
C35 F38 1.344089
C35 F37 1.352095
C35 C36 1.563733
C36 F40 1.343358
C36 F41 1.315124
C36 F39 1.342853

Total SCF energy

Value Units
Total Energy -3180.30565127469845 Eh
Nuclear Repulsion 6282.56817228884302 Eh
Electronic Energy -9462.87382580019766 Eh
One Electron Energy -16977.44511515311387 Eh
Two Electron Energy 7514.57128935291621 Eh
Potential Energy -6351.31031680870183 Eh
Kinetic Energy 3171.00466553400338 Eh
Virial Ratio 2.00293313530623

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -6.671314367 7.941655415 1.270341048
y 26.369190392 -30.974827425 -4.605637033
z 10.521494853 -14.512740409 -3.991245555
μ [Debye] 15.823728619

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3180.30565127 Eh
Dispersion correction -0.0840878 Eh
Final Single Point Energy -3180.44770357 Eh
Nuclear Repulsion 6282.56817229 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 H19 1.087795
C1 S22 1.823400
C1 C2 1.523266
C1 H8 1.087972
C2 H20 1.089357
C2 C3 1.505026
C2 H21 1.087128
C3 F15 1.371366
C3 C4 1.559998
C3 F16 1.369397
C4 F18 1.353765
C4 C5 1.571849
C4 F17 1.356926
C5 F13 1.346193
C5 F14 1.356794
C5 C6 1.563485
C6 F11 1.348508
C6 C7 1.567822
C6 F12 1.341610
C7 C26 1.574842
C7 F9 1.351372
C7 F10 1.346136
S22 O25 1.464307
S22 O23 1.468570
S22 O24 1.459650
C26 C29 1.583095
C26 F27 1.351553
C26 F28 1.351274
C29 C30 1.562928
C29 F31 1.357749
C29 F32 1.337608
C30 F33 1.353964
C30 C35 1.568775
C30 F34 1.338941
C35 F38 1.344089
C35 F37 1.352095
C35 C36 1.563733
C36 F40 1.343358
C36 F41 1.315124
C36 F39 1.342853

Total SCF energy

Value Units
Total Energy -3180.36362131116903 Eh
Nuclear Repulsion 5893.03669493360485 Eh
Electronic Energy -9073.40031772177826 Eh
One Electron Energy -16194.20265887450842 Eh
Two Electron Energy 7120.80234115272924 Eh
Potential Energy -6350.47630849477719 Eh
Kinetic Energy 3170.11268718360861 Eh
Virial Ratio 2.00323361821458

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -6.671314367 7.941697054 1.270382687
y 26.369190392 -30.974800142 -4.605609751
z 10.521494853 -14.512730938 -3.991236084
μ [Debye] 15.823683479

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3180.36362131 Eh
Dispersion correction -0.0840878 Eh
Final Single Point Energy -3180.44770911 Eh
Nuclear Repulsion 5893.03669493 Eh
Zero point vibrational energy 0.19352959 Eh
Total enthalpy -3180.21821087 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05842322 Eh
Rotational entropy 0.01777598 Eh
Translational entropy 0.0214716 Eh
Final entropy 0.0976708 Eh
Final Gibbs free energy -3180.31588167 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 H19 1.087795
C1 S22 1.823400
C1 C2 1.523266
C1 H8 1.087972
C2 H20 1.089357
C2 C3 1.505026
C2 H21 1.087128
C3 F15 1.371366
C3 C4 1.559998
C3 F16 1.369397
C4 F18 1.353765
C4 C5 1.571849
C4 F17 1.356926
C5 F13 1.346193
C5 F14 1.356794
C5 C6 1.563485
C6 F11 1.348508
C6 C7 1.567822
C6 F12 1.341610
C7 C26 1.574842
C7 F9 1.351372
C7 F10 1.346136
S22 O25 1.464307
S22 O23 1.468570
S22 O24 1.459650
C26 C29 1.583095
C26 F27 1.351553
C26 F28 1.351274
C29 C30 1.562928
C29 F31 1.357749
C29 F32 1.337608
C30 F33 1.353964
C30 C35 1.568775
C30 F34 1.338941
C35 F38 1.344089
C35 F37 1.352095
C35 C36 1.563733
C36 F40 1.343358
C36 F41 1.315124
C36 F39 1.342853

Total SCF energy

Value Units
Total Energy -3168.29204077106351 Eh
Nuclear Repulsion 5893.03669493360485 Eh
Electronic Energy -9061.32873570466836 Eh
One Electron Energy -16190.89704840261402 Eh
Two Electron Energy 7129.56831269794566 Eh
Potential Energy -6333.66305300735621 Eh
Kinetic Energy 3165.37101223629224 Eh
Virial Ratio 2.00092280763408
CCSD Energy -3176.38383901 Eh
CCSD(T) Energy -3176.6549884
T1 diagnostic 0.011878145

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -6.671314367 7.949989711 1.278675344
y 26.369190392 -30.970708371 -4.601517979
z 10.521494853 -14.650748161 -4.129253307
μ [Debye] 16.047526726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3168.29204077 Eh
Final Single Point Energy -3176.6549884 Eh
Nuclear Repulsion 5893.03669493 Eh
CCSD Energy -3176.38383901 Eh
CCSD(T) Energy -3176.6549884

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