GENERAL INFO

Title: /PFHxS/PathwayACD/Product PathwayACD_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471969
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C6F13O3S
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP Grid 0.1 )

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 C2 1.560301
C1 F10 1.339472
C1 F9 1.337254
C1 F8 1.337490
C2 F12 1.338149
C2 F11 1.347523
C2 C3 1.560213
C3 C4 1.507002
C3 F13 1.354102
C3 F14 1.364645
C4 C5 1.327992
C4 F16 1.338223
C5 F18 1.324051
C5 C6 1.520803
C6 F19 1.330537
C6 F20 1.324876
C6 F17 1.369765
S7 O23 1.443031
S7 O21 1.443288
S7 F15 1.652498
S7 O22 1.454288

Total SCF energy

Value Units
Total Energy -2150.57227694364383 Eh
Nuclear Repulsion 2752.41355982578398 Eh
Electronic Energy -4902.98583725418302 Eh
One Electron Energy -8493.87493974412973 Eh
Two Electron Energy 3590.88910248994671 Eh
Potential Energy -4294.63560045943814 Eh
Kinetic Energy 2144.06332351579476 Eh
Virial Ratio 2.00303580279391

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.186993886 0.659309562 0.472315675
y 8.272733859 -12.164824318 -3.892090459
z 3.384042275 -5.277181528 -1.893139253
μ [Debye] 11.066436939

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2150.57227694 Eh
Dispersion correction -0.04284849 Eh
Final Single Point Energy -2150.61507358 Eh
Nuclear Repulsion 2752.41355983 Eh
Zero point vibrational energy 0.08658758 Eh
Total enthalpy -2150.50492009 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03647286 Eh
Rotational entropy 0.01651629 Eh
Translational entropy 0.02083141 Eh
Final entropy 0.07382056 Eh
Final Gibbs free energy -2150.57874066 Eh

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