GENERAL INFO

Title: /NTA/CCSDT Compound 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500807
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C6F13O4S
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
S1 O4 1.473941
S1 O2 1.475048
S1 C5 1.917671
S1 O3 1.472273
C5 F11 1.361188
C5 C6 1.554208
C5 F12 1.361217
C6 O10 1.394747
C6 F13 1.341986
C6 F20 1.363745
C7 O10 1.353573
C7 C8 1.566783
C7 F15 1.358716
C7 F14 1.357126
C8 C9 1.569300
C8 F17 1.358314
C8 F16 1.346513
C9 F19 1.359011
C9 F18 1.337564
C9 C21 1.564901
C21 F23 1.328662
C21 F22 1.345189
C21 F24 1.342177

Total SCF energy

Value Units
Total Energy -2217.72414310995146 Eh
Nuclear Repulsion 2985.40974246479391 Eh
Electronic Energy -5203.13388557474536 Eh
One Electron Energy -9059.46070691549357 Eh
Two Electron Energy 3856.32682134074821 Eh
Potential Energy -4432.94532678342330 Eh
Kinetic Energy 2215.22118367347139 Eh
Virial Ratio 2.00112989143248
DLPNO-CCSD(T) CCSD Energy -2223.00317535 Eh
DLPNO-CCSD(T) CCSD(T) Energy -2223.17855699
T1 diagnostic 0.012209270

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -5.600616966 8.084157419 2.483540453
y -2.875437251 4.267601170 1.392163918
z -8.000320891 11.779599623 3.779278732
μ [Debye] 12.027040746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2217.72414311 Eh
Final Single Point Energy -2223.17855699 Eh
Nuclear Repulsion 2985.40974246 Eh
DLPNO-CCSD(T) CCSD Energy -2223.00317535 Eh
DLPNO-CCSD(T) CCSD(T) Energy -2223.17855699

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