GENERAL INFO

Title: /PFPeS/Pathway_V/TS2 Pathway_V_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472077
Program: Orca 6.0.0 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Geometry optimization TS
Method: DFT ( B3LYP )

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 C2 1.459175
C1 F4 1.332160
C1 C5 1.494099
C2 F10 1.359494
C2 C6 1.513570
C2 F11 1.646270
F3 C8 1.321142
C5 F14 1.351376
C5 F12 1.341422
C5 F13 1.357522
C6 F9 1.383879
C6 F7 1.347202
C6 C8 1.557637
C8 F15 1.347292
C8 F16 1.344961
S17 O20 1.457687
S17 O19 1.457458
S17 O18 1.457776

Total SCF energy

Value Units
Total Energy -1912.48454331980770 Eh
Nuclear Repulsion 2321.18585763008241 Eh
Electronic Energy -4233.67040323734454 Eh
One Electron Energy -7302.95121924973137 Eh
Two Electron Energy 3069.28081601238682 Eh
Potential Energy -3820.54988748668802 Eh
Kinetic Energy 1908.06534416688010 Eh
Virial Ratio 2.00231606279441

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -4.825832824 6.648374045 1.822541221
y -9.109956647 12.291840342 3.181883695
z 4.678421164 -6.445206303 -1.766785138
μ [Debye] 10.345951584

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.48454332 Eh
Dispersion correction -0.03324138 Eh
Final Single Point Energy -1912.67872488 Eh
Nuclear Repulsion 2321.18585763 Eh
Zero point vibrational energy 0.06901353 Eh
<S^2> 2.009 (expected value: 2)
Total enthalpy -1912.43901471 Eh
Electronic entropy 0.00103729 Eh
Vibrational entropy 0.03341359 Eh
Rotational entropy 0.01622997 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.07132266 Eh
Final Gibbs free energy -1912.49356224 Eh

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