GENERAL INFO

Title: /NTA/CCSDT Compound 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500805
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C6HF12O5S
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 1.483861
S1 O3 1.468690
S1 O2 1.470452
S1 C5 1.912057
C5 F10 1.359387
C5 F9 1.359112
C5 C6 1.557154
C6 F15 1.365040
C6 O8 1.384673
C6 F11 1.343961
C7 F12 1.363651
C7 O8 1.391505
C7 C13 1.566619
C7 C14 1.572536
C13 F16 1.345233
C13 F17 1.333325
C13 F20 1.340629
C14 F18 1.348655
C14 O21 1.364886
C14 F19 1.355678
O21 C22 1.411789
C22 F24 1.346975
C22 H23 1.092618
C22 F25 1.361409

Total SCF energy

Value Units
Total Energy -2193.73769251864587 Eh
Nuclear Repulsion 3017.47996902728528 Eh
Electronic Energy -5211.21766154593115 Eh
One Electron Energy -9088.47364346881841 Eh
Two Electron Energy 3877.25598192288726 Eh
Potential Energy -4384.95113618926189 Eh
Kinetic Energy 2191.21344367061556 Eh
Virial Ratio 2.00115198674749
DLPNO-CCSD(T) CCSD Energy -2199.01070591 Eh
DLPNO-CCSD(T) CCSD(T) Energy -2199.18776379
T1 diagnostic 0.012204642

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -6.929623658 9.340530990 2.410907332
y 5.611823643 -7.036811577 -1.424987934
z -5.125645543 7.958133100 2.832487557
μ [Debye] 10.124543491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2193.73769252 Eh
Final Single Point Energy -2199.18776379 Eh
Nuclear Repulsion 3017.47996903 Eh
DLPNO-CCSD(T) CCSD Energy -2199.01070591 Eh
DLPNO-CCSD(T) CCSD(T) Energy -2199.18776379

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