GENERAL INFO

Title: /PFPeS/Pathway_AB/TS PathwayAB_TS_IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471981
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 F5 1.353757
C1 C3 1.364469
C1 C12 1.522825
F2 C12 1.346972
C3 F6 1.344546
C3 F7 1.341465
S8 O11 1.434214
S8 O9 1.434660
S8 O10 1.442200
C12 C13 1.570346
C12 F20 1.380404
C13 C16 1.563755
C13 F15 1.337631
C13 F14 1.358390
C16 F19 1.337401
C16 F17 1.346263
C16 F18 1.333650

Total SCF energy

Value Units
Total Energy -1912.65505389521081 Eh
Nuclear Repulsion 2199.50805968744726 Eh
Electronic Energy -4112.16311624756418 Eh
One Electron Energy -7059.58078263170501 Eh
Two Electron Energy 2947.41766638414038 Eh
Potential Energy -3819.61512132172902 Eh
Kinetic Energy 1906.96006742651844 Eh
Virial Ratio 2.00298642145998

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.120410972 -0.346390503 -0.466801476
y 2.525028352 -3.317100453 -0.792072101
z 10.839010258 -13.239321255 -2.400310997
μ [Debye] 6.533347864

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1912.6550539 Eh
Dispersion correction -0.03652108 Eh
Final Single Point Energy -1912.69157497 Eh
Nuclear Repulsion 2199.50805969 Eh
Zero point vibrational energy 0.07092759 Eh
Total enthalpy -1912.59981719 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03155681 Eh
Rotational entropy 0.01613292 Eh
Translational entropy 0.02064181 Eh
Final entropy 0.06833154 Eh
Final Gibbs free energy -1912.66814873 Eh

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