GENERAL INFO

Title: /PFBS/PathwayACD/Intermediate PathwayACD_Intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471962
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C4F9O3S
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 1.565555
C1 F7 1.337376
C1 F17 1.346757
C1 F6 1.337443
C2 F8 1.352428
C2 F9 1.351344
C2 C3 1.554199
C3 S5 1.941300
C3 F11 1.379012
C3 C4 1.544696
C4 F12 1.332741
C4 F13 1.338845
C4 F10 1.361531
S5 O15 1.448399
S5 O14 1.448401
S5 O16 1.450767

Total SCF energy

Value Units
Total Energy -1674.84550666318160 Eh
Nuclear Repulsion 1858.29078625233001 Eh
Electronic Energy -3533.13628579593023 Eh
One Electron Energy -6046.00059674992826 Eh
Two Electron Energy 2512.86431095399803 Eh
Potential Energy -3345.53221521233172 Eh
Kinetic Energy 1670.68670854914990 Eh
Virial Ratio 2.00248927467535

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -0.885486270 1.141499886 0.256013616
y 7.177736756 -9.957386386 -2.779649630
z 3.711800809 -5.102197537 -1.390396728
μ [Debye] 7.926660576

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1674.84550666 Eh
Dispersion correction -0.0341337 Eh
Final Single Point Energy -1675.01241549 Eh
Nuclear Repulsion 1858.29078625 Eh
Zero point vibrational energy 0.06377157 Eh
Total enthalpy -1674.93232316 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02182088 Eh
Rotational entropy 0.01543862 Eh
Translational entropy 0.02042284 Eh
Final entropy 0.05768233 Eh
Final Gibbs free energy -1674.99000549 Eh

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