GENERAL INFO

Title: /PFPeS/Pathway_EGH/TS2 PathwayEGH_TS2_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472030
Program: Orca 6.0.1 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Single point
Method: DLPNO-CCSD(T) TightPNO

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 1.544657
C1 F3 1.350072
C1 F4 1.361428
C1 C5 1.566904
C2 F10 1.530294
C2 F11 1.385117
C2 C6 1.406315
C5 F13 1.350410
C5 F14 1.338302
C5 F12 1.330637
C6 F9 1.389869
C6 C8 1.452549
F7 C8 1.395581
C8 F16 1.349652
C8 F15 1.363814
S17 O20 1.428815
S17 O19 1.431917
S17 O18 1.429415

Total SCF energy

Value Units
Total Energy -1905.86896457677494 Eh
Nuclear Repulsion 2228.92093560620606 Eh
Electronic Energy -4134.78990018298100 Eh
One Electron Energy -7116.68483646567347 Eh
Two Electron Energy 2981.89493628269247 Eh
Potential Energy -3809.97965579846368 Eh
Kinetic Energy 1904.11069122168897 Eh
Virial Ratio 2.00092340921313
DLPNO-CCSD(T) CCSD Energy -1910.28600911 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.44233291
T1 diagnostic 0.013825269

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.708414413 8.507713057 0.799298644
y 1.997847447 -3.025242470 -1.027395023
z -5.283152613 4.712699865 -0.570452748
μ [Debye] 3.612426347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.86896458 Eh
Final Single Point Energy -1910.44233291 Eh
Nuclear Repulsion 2228.92093561 Eh
DLPNO-CCSD(T) CCSD Energy -1910.28600911 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.44233291

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