GENERAL INFO

Title: /PFASA FDSA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500795
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C10HF21NO2S
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 F8 1.350102
C1 F7 1.352125
C1 C3 1.570438
C1 C2 1.571568
C2 C4 1.556379
C2 F6 1.347489
C2 F5 1.354493
C3 C9 1.570699
C3 F10 1.351231
C3 F11 1.346687
C4 S12 1.909121
C4 F14 1.365158
C4 F13 1.362698
C9 C15 1.570531
C9 F17 1.349440
C9 F16 1.347516
S12 N28 1.536183
S12 O18 1.448884
S12 O19 1.459896
C15 F21 1.346769
C15 F22 1.349257
C15 C20 1.570162
C20 F24 1.347197
C20 F23 1.348225
C20 C25 1.569476
C25 F27 1.348698
C25 C30 1.566420
C25 F26 1.347625
N28 H29 1.016028
C30 C31 1.563098
C30 F33 1.348629
C30 F32 1.345829
C31 F36 1.335624
C31 F34 1.332799
C31 F35 1.337362

Total SCF energy

Value Units
Total Energy -3081.83002488636885 Eh
Nuclear Repulsion 5124.22680443772879 Eh
Electronic Energy -8206.05683543333362 Eh
One Electron Energy -14521.18452964245262 Eh
Two Electron Energy 6315.12769420911900 Eh
Potential Energy -6154.35920794586309 Eh
Kinetic Energy 3072.52918305949424 Eh
Virial Ratio 2.00302709633424

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -24.892982615 34.010873615 9.117891000
y 14.944222276 -21.028928155 -6.084705878
z 6.019590740 -7.516582948 -1.496992207
μ [Debye] 28.121128795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3081.83002489 Eh
Dispersion correction -0.07086572 Eh
Final Single Point Energy -3081.90802282 Eh
Nuclear Repulsion 5124.22680444 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 F8 1.350102
C1 F7 1.352125
C1 C3 1.570438
C1 C2 1.571568
C2 C4 1.556379
C2 F6 1.347489
C2 F5 1.354493
C3 C9 1.570699
C3 F10 1.351231
C3 F11 1.346687
C4 S12 1.909121
C4 F14 1.365158
C4 F13 1.362698
C9 C15 1.570531
C9 F17 1.349440
C9 F16 1.347516
S12 N28 1.536183
S12 O18 1.448884
S12 O19 1.459896
C15 F21 1.346769
C15 F22 1.349257
C15 C20 1.570162
C20 F24 1.347197
C20 F23 1.348225
C20 C25 1.569476
C25 F27 1.348698
C25 C30 1.566420
C25 F26 1.347625
N28 H29 1.016028
C30 C31 1.563098
C30 F33 1.348629
C30 F32 1.345829
C31 F36 1.335624
C31 F34 1.332799
C31 F35 1.337362

Total SCF energy

Value Units
Total Energy -3081.83717366356268 Eh
Nuclear Repulsion 5090.60201577381213 Eh
Electronic Energy -8172.43918904061320 Eh
One Electron Energy -14453.68329887823893 Eh
Two Electron Energy 6281.24410983762573 Eh
Potential Energy -6153.84374349206337 Eh
Kinetic Energy 3072.00656982850114 Eh
Virial Ratio 2.00320005950886

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -24.892982615 34.010876282 9.117893668
y 14.944222276 -21.028887704 -6.084665427
z 6.019590740 -7.516822887 -1.497232147
μ [Debye] 28.121160364

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3081.83717366 Eh
Dispersion correction -0.07086572 Eh
Final Single Point Energy -3081.90803939 Eh
Nuclear Repulsion 5090.60201577 Eh
Zero point vibrational energy 0.1465757 Eh
Total enthalpy -3081.7273728 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05435009 Eh
Rotational entropy 0.01777438 Eh
Translational entropy 0.02140446 Eh
Final entropy 0.09352893 Eh
Final Gibbs free energy -3081.82090173 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 F8 1.350102
C1 F7 1.352125
C1 C3 1.570438
C1 C2 1.571568
C2 C4 1.556379
C2 F6 1.347489
C2 F5 1.354493
C3 C9 1.570699
C3 F10 1.351231
C3 F11 1.346687
C4 S12 1.909121
C4 F14 1.365158
C4 F13 1.362698
C9 C15 1.570531
C9 F17 1.349440
C9 F16 1.347516
S12 N28 1.536183
S12 O18 1.448884
S12 O19 1.459896
C15 F21 1.346769
C15 F22 1.349257
C15 C20 1.570162
C20 F24 1.347197
C20 F23 1.348225
C20 C25 1.569476
C25 F27 1.348698
C25 C30 1.566420
C25 F26 1.347625
N28 H29 1.016028
C30 C31 1.563098
C30 F33 1.348629
C30 F32 1.345829
C31 F36 1.335624
C31 F34 1.332799
C31 F35 1.337362

Total SCF energy

Value Units
Total Energy -3070.29686796630176 Eh
Nuclear Repulsion 5090.60201577381213 Eh
Electronic Energy -8160.89888374011389 Eh
One Electron Energy -14450.30561395337463 Eh
Two Electron Energy 6289.40673021326074 Eh
Potential Energy -6137.70533061889546 Eh
Kinetic Energy 3067.40846265259415 Eh
Virial Ratio 2.00094164352380
CCSD Energy -3077.99831406 Eh
CCSD(T) Energy -3078.25557157
T1 diagnostic 0.011895152

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -24.892982615 34.158185459 9.265202844
y 14.944222276 -21.168422621 -6.224200345
z 6.019590740 -7.508552158 -1.488961418
μ [Debye] 28.622232342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3070.29686797 Eh
Final Single Point Energy -3078.25557157 Eh
Nuclear Repulsion 5090.60201577 Eh
CCSD Energy -3077.99831406 Eh
CCSD(T) Energy -3078.25557157

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