GENERAL INFO

Title: /PFPeS/Pathway_IV/TS2 Pathway_IV_TS2_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472096
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Single point
Method: DFT ( B3LYP Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 3
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C5 1.504148
C1 F4 1.350289
C1 C2 1.455097
C2 F10 1.649762
C2 F11 1.359001
C2 C6 1.512903
F3 C8 1.322577
C5 F12 1.334638
C5 F14 1.345832
C5 F13 1.354411
C6 F7 1.355220
C6 F9 1.377721
C6 C8 1.560732
C8 F15 1.352511
C8 F16 1.334725
S17 O18 1.457812
S17 O20 1.457820
S17 O19 1.457915

Total SCF energy

Value Units
Total Energy -1912.64575910186636 Eh
Nuclear Repulsion 2175.89218381328647 Eh
Electronic Energy -4088.53794345604683 Eh
One Electron Energy -7011.46399097039375 Eh
Two Electron Energy 2922.92604751434692 Eh
Potential Energy -3819.62056518435293 Eh
Kinetic Energy 1906.97480608248634 Eh
Virial Ratio 2.00297379545933

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 2.669726621 -3.599040118 -0.929313497
y 7.162366600 -9.793548251 -2.631181651
z 5.237721211 -7.248163611 -2.010442400
μ [Debye] 8.741944747

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.6457591 Eh
Dispersion correction -0.03335374 Eh
Final Single Point Energy -1912.67911284 Eh
Nuclear Repulsion 2175.89218381 Eh
Zero point vibrational energy 0.0689976 Eh
<S^2> 2.009 (expected value: 2)
Total enthalpy -1912.58966282 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.03128907 Eh
Rotational entropy 0.01619576 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06916392 Eh
Final Gibbs free energy -1912.65882674 Eh

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