GENERAL INFO

Title: /PFPeS/Pathway_ACD/TS2 PathwayACD_TS2_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471999
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 1.560873
C1 F3 1.361938
C1 F4 1.350233
C1 C2 1.557886
C2 F11 1.529455
C2 F10 1.358224
C2 C6 1.412124
C5 F13 1.350569
C5 F14 1.332319
C5 F12 1.339036
C6 F9 1.392782
C6 C8 1.455023
F7 C8 1.398371
C8 F15 1.362742
C8 F16 1.349036
S17 O19 1.432570
S17 O20 1.428956
S17 O18 1.429629

Total SCF energy

Value Units
Total Energy -1905.87438408365051 Eh
Nuclear Repulsion 2200.82052057699821 Eh
Electronic Energy -4106.69490466064872 Eh
One Electron Energy -7060.35958438326179 Eh
Two Electron Energy 2953.66467972261307 Eh
Potential Energy -3809.99250746112466 Eh
Kinetic Energy 1904.11812337747415 Eh
Virial Ratio 2.00092234861095
DLPNO-CCSD(T) CCSD Energy -1910.28868573 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.44459808
T1 diagnostic 0.013862847

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -7.428788062 8.661018134 1.232230072
y -1.104242645 1.147861214 0.043618569
z -6.537724232 6.021894453 -0.515829778
μ [Debye] 3.397247713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.87438408 Eh
Final Single Point Energy -1910.44459808 Eh
Nuclear Repulsion 2200.82052058 Eh
DLPNO-CCSD(T) CCSD Energy -1910.28868573 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.44459808

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