GENERAL INFO

Title: /PFPS/PathwayACD/TS1 PathwayACD_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471956
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C3F7O3S
Calculation type: Geometry optimization TS
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 1.515605
C1 F5 1.352662
C1 F6 1.332026
C1 F14 1.335990
C2 C3 1.352729
C2 F8 1.317980
C3 F9 1.299096
C3 F10 1.297507
S4 O13 1.447245
S4 O11 1.446674
S4 O12 1.450335

Total SCF energy

Value Units
Total Energy -1437.06367954096527 Eh
Nuclear Repulsion 1281.34735504975879 Eh
Electronic Energy -2718.41103213087081 Eh
One Electron Energy -4561.61203546500747 Eh
Two Electron Energy 1843.20100333413666 Eh
Potential Energy -2869.66917975444358 Eh
Kinetic Energy 1432.60550021347854 Eh
Virial Ratio 2.00311193788298

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 0.520605249 -1.156623912 -0.636018663
y 6.768325807 -6.123709613 0.644616194
z 1.918419823 -1.946201109 -0.027781286
μ [Debye] 2.302848757

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1437.06367954 Eh
Dispersion correction -0.02715171 Eh
Final Single Point Energy -1437.0943482 Eh
Nuclear Repulsion 1281.34735505 Eh
Zero point vibrational energy 0.04796663 Eh
Total enthalpy -1437.0315082 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01995107 Eh
Rotational entropy 0.01502211 Eh
Translational entropy 0.02016371 Eh
Final entropy 0.0551369 Eh
Final Gibbs free energy -1437.0866451 Eh

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