GENERAL INFO

Title: /PFASA FBSEE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500787
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C8H9F9NO4S
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 1.350884
C1 F8 1.347726
C1 C3 1.562289
C1 C2 1.566441
C2 F6 1.350353
C2 C4 1.558452
C2 F5 1.347880
C3 F9 1.333902
C3 F21 1.335655
C3 F10 1.341580
C4 F12 1.353855
C4 F13 1.354689
C4 S11 1.897865
S11 N16 1.590622
S11 O15 1.434518
S11 O14 1.436301
N16 C17 1.487991
N16 C25 1.489721
C17 H19 1.088188
C17 H18 1.094231
C17 C20 1.540258
C20 H22 1.111346
C20 O24 1.359490
C20 H23 1.113924
C25 C26 1.532927
C25 H27 1.087702
C25 H28 1.089577
C26 H29 1.098342
C26 O31 1.384723
C26 H30 1.109241
O31 H32 1.073985

Total SCF energy

Value Units
Total Energy -1962.64654704610621 Eh
Nuclear Repulsion 2703.89999970915414 Eh
Electronic Energy -4666.54654341418245 Eh
One Electron Energy -8121.33377591551925 Eh
Two Electron Energy 3454.78723250133635 Eh
Potential Energy -3919.31148359802319 Eh
Kinetic Energy 1956.66493655191721 Eh
Virial Ratio 2.00305704384151

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -33.589787725 38.250503271 4.660715546
y 40.411070149 -45.578470451 -5.167400303
z 6.480189318 -7.979323495 -1.499134178
μ [Debye] 18.093549168

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1962.64654705 Eh
Dispersion correction -0.06463696 Eh
Final Single Point Energy -1962.72035004 Eh
Nuclear Repulsion 2703.89999971 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 1.350884
C1 F8 1.347726
C1 C3 1.562289
C1 C2 1.566441
C2 F6 1.350353
C2 C4 1.558452
C2 F5 1.347880
C3 F9 1.333902
C3 F21 1.335655
C3 F10 1.341580
C4 F12 1.353855
C4 F13 1.354689
C4 S11 1.897865
S11 N16 1.590622
S11 O15 1.434518
S11 O14 1.436301
N16 C17 1.487991
N16 C25 1.489721
C17 H19 1.088188
C17 H18 1.094231
C17 C20 1.540258
C20 H22 1.111346
C20 O24 1.359490
C20 H23 1.113924
C25 C26 1.532927
C25 H27 1.087702
C25 H28 1.089577
C26 H29 1.098342
C26 O31 1.384723
C26 H30 1.109241
O31 H32 1.073985

Total SCF energy

Value Units
Total Energy -1962.65571230707201 Eh
Nuclear Repulsion 2693.97258489424621 Eh
Electronic Energy -4656.62829170336681 Eh
One Electron Energy -8101.45487401022183 Eh
Two Electron Energy 3444.82658230685502 Eh
Potential Energy -3919.00690781654521 Eh
Kinetic Energy 1956.35119550947297 Eh
Virial Ratio 2.00322258948806

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -33.589787725 38.250528943 4.660741218
y 40.411070149 -45.578423034 -5.167352885
z 6.480189318 -7.979356434 -1.499167116
μ [Debye] 18.093522031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1962.65571231 Eh
Dispersion correction -0.06463696 Eh
Final Single Point Energy -1962.72034927 Eh
Nuclear Repulsion 2693.97258489 Eh
Zero point vibrational energy 0.19534862 Eh
Total enthalpy -1962.50139984 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03538992 Eh
Rotational entropy 0.01654262 Eh
Translational entropy 0.02078491 Eh
Final entropy 0.07271744 Eh
Final Gibbs free energy -1962.57411728 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 1.350884
C1 F8 1.347726
C1 C3 1.562289
C1 C2 1.566441
C2 F6 1.350353
C2 C4 1.558452
C2 F5 1.347880
C3 F9 1.333902
C3 F21 1.335655
C3 F10 1.341580
C4 F12 1.353855
C4 F13 1.354689
C4 S11 1.897865
S11 N16 1.590622
S11 O15 1.434518
S11 O14 1.436301
N16 C17 1.487991
N16 C25 1.489721
C17 H19 1.088188
C17 H18 1.094231
C17 C20 1.540258
C20 H22 1.111346
C20 O24 1.359490
C20 H23 1.113924
C25 C26 1.532927
C25 H27 1.087702
C25 H28 1.089577
C26 H29 1.098342
C26 O31 1.384723
C26 H30 1.109241
O31 H32 1.073985

Total SCF energy

Value Units
Total Energy -1955.16801340769143 Eh
Nuclear Repulsion 2693.97258489424621 Eh
Electronic Energy -4649.14059830193764 Eh
One Electron Energy -8099.11717582195161 Eh
Two Electron Energy 3449.97657752001396 Eh
Potential Energy -3908.49761321897495 Eh
Kinetic Energy 1953.32959981128352 Eh
Virial Ratio 2.00094116916909
CCSD Energy -1960.14781733 Eh
CCSD(T) Energy -1960.32729074
T1 diagnostic 0.012322621

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -33.589787725 38.408755909 4.818968183
y 40.411070149 -45.728513396 -5.317443247
z 6.480189318 -8.076319882 -1.596130564
μ [Debye] 18.686155504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1955.16801341 Eh
Final Single Point Energy -1960.32729074 Eh
Nuclear Repulsion 2693.97258489 Eh
CCSD Energy -1960.14781733 Eh
CCSD(T) Energy -1960.32729074

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