GENERAL INFO

Title: /PFPeS/Pathway_EGH/TS1 PathwayEGH_TS1_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472028
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 F3 1.337904
C1 F4 1.342689
C1 C2 1.572951
C1 C5 1.570816
C2 F11 1.364096
C2 F10 1.349478
C2 C6 1.511486
C5 F12 1.338764
C5 F13 1.344280
C5 F14 1.336178
C6 F15 1.317199
C6 C8 1.354413
F7 C8 1.299193
C8 F16 1.297407
S17 O20 1.445636
S17 O18 1.448671
S17 O19 1.444978

Total SCF energy

Value Units
Total Energy -1905.81473023004082 Eh
Nuclear Repulsion 2239.95098944856500 Eh
Electronic Energy -4145.76571967860582 Eh
One Electron Energy -7136.18864847114946 Eh
Two Electron Energy 2990.42292879254364 Eh
Potential Energy -3809.89944276388360 Eh
Kinetic Energy 1904.08471253384255 Eh
Virial Ratio 2.00090858231507
DLPNO-CCSD(T) CCSD Energy -1910.23692602 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.39676314
T1 diagnostic 0.014568244

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -9.770466712 11.101569091 1.331102379
y -3.003621021 1.909198377 -1.094422644
z -2.212755511 0.894820288 -1.317935223
μ [Debye] 5.514323834

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.81473023 Eh
Final Single Point Energy -1910.39676314 Eh
Nuclear Repulsion 2239.95098945 Eh
DLPNO-CCSD(T) CCSD Energy -1910.23692602 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1910.39676314

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