GENERAL INFO

Title: /PFPS/PathwayACD/Intermediate PathwayACD_Intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471957
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C3F7O3S
Calculation type: Geometry optimization Minimum
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 1.547259
C1 F5 1.334297
C1 F6 1.341548
C1 F14 1.356891
C2 F8 1.379257
C2 C3 1.546692
C2 S4 1.917678
C3 F9 1.335333
C3 F10 1.335153
C3 F7 1.362927
S4 O13 1.451338
S4 O11 1.448546
S4 O12 1.450168

Total SCF energy

Value Units
Total Energy -1437.14993759581989 Eh
Nuclear Repulsion 1356.83684458019707 Eh
Electronic Energy -2793.98678300228221 Eh
One Electron Energy -4713.34434828098711 Eh
Two Electron Energy 1919.35756527870467 Eh
Potential Energy -2870.22533180956634 Eh
Kinetic Energy 1433.07539421374645 Eh
Virial Ratio 2.00284321634334

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.308975875 0.376053458 0.067077583
y 6.385491626 -8.736209263 -2.350717637
z 0.512241556 -0.637146122 -0.124904565
μ [Debye] 5.985906746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1437.1499376 Eh
Dispersion correction -0.02712184 Eh
Final Single Point Energy -1437.21233814 Eh
Nuclear Repulsion 1356.83684458 Eh
Zero point vibrational energy 0.05166238 Eh
Total enthalpy -1437.14712695 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01686851 Eh
Rotational entropy 0.01490244 Eh
Translational entropy 0.02016371 Eh
Final entropy 0.05193467 Eh
Final Gibbs free energy -1437.19906162 Eh

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