GENERAL INFO

Title: /PFPeS/Pathway_ACD/TS2 PathwayACD_TS2_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472002
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 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C5 1.560873
C1 F3 1.361938
C1 F4 1.350233
C1 C2 1.557886
C2 F11 1.529455
C2 F10 1.358224
C2 C6 1.412124
C5 F13 1.350569
C5 F14 1.332319
C5 F12 1.339036
C6 F9 1.392782
C6 C8 1.455023
F7 C8 1.398371
C8 F15 1.362742
C8 F16 1.349036
S17 O19 1.432570
S17 O20 1.428956
S17 O18 1.429629

Total SCF energy

Value Units
Total Energy -1912.70074103125648 Eh
Nuclear Repulsion 2200.82052057699821 Eh
Electronic Energy -4113.52125765389883 Eh
One Electron Energy -7062.47579087494887 Eh
Two Electron Energy 2948.95453322105004 Eh
Potential Energy -3819.71023165613042 Eh
Kinetic Energy 1907.00949062487393 Eh
Virial Ratio 2.00298438494111

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.428788062 8.696096597 1.267308535
y -1.104242645 1.223030671 0.118788026
z -6.537724232 6.316075803 -0.221648429
μ [Debye] 3.284047816

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.70074103 Eh
Dispersion correction -0.03562824 Eh
Final Single Point Energy -1912.73636927 Eh
Nuclear Repulsion 2200.82052058 Eh
Zero point vibrational energy 0.07072312 Eh
Total enthalpy -1912.64495094 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03163746 Eh
Rotational entropy 0.0161571 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06843636 Eh
Final Gibbs free energy -1912.7133873 Eh

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