GENERAL INFO

Title: /PFPeS/Pathway_ACB/TS2 PathwayACB_TS2_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472094
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 C5 1.562139
C1 F3 1.356026
C1 F4 1.351641
C1 C2 1.563559
C2 F11 1.450893
C2 F10 1.372235
C2 C6 1.443680
C5 F13 1.350381
C5 F12 1.339087
C5 F14 1.334389
C6 F9 1.424533
C6 C8 1.452183
F7 C8 1.349118
C8 F15 1.364269
C8 F16 1.419800
S17 O20 1.426826
S17 O19 1.424863
S17 O18 1.427770

Total SCF energy

Value Units
Total Energy -1905.88381208821102 Eh
Nuclear Repulsion 2182.82724495262573 Eh
Electronic Energy -4088.71105704083675 Eh
One Electron Energy -7024.47051158632166 Eh
Two Electron Energy 2935.75945454548491 Eh
Potential Energy -3810.01545337943116 Eh
Kinetic Energy 1904.13164129122038 Eh
Virial Ratio 2.00092019414992
DLPNO-CCSD(T) CCSD Energy -1910.29137934 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.44569788
T1 diagnostic 0.013589816

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.069125970 9.703592198 0.634466228
y 2.557212474 -2.094782840 0.462429635
z -3.301064612 2.074439578 -1.226625034
μ [Debye] 3.701784355

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.88381209 Eh
Final Single Point Energy -1910.44569788 Eh
Nuclear Repulsion 2182.82724495 Eh
DLPNO-CCSD(T) CCSD Energy -1910.29137934 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.44569788

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