GENERAL INFO

Title: /NTA/CCSDT Compound 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500809
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C8F15O5S
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 1.479436
S1 O3 1.472469
S1 O2 1.470990
S1 C5 1.915536
C5 F10 1.360741
C5 C6 1.556870
C5 F9 1.360489
C6 F11 1.345274
C6 F15 1.364405
C6 O8 1.387884
C7 C14 1.575192
C7 C13 1.576809
C7 F12 1.366490
C7 O8 1.382846
C13 F17 1.337652
C13 F16 1.344239
C13 F20 1.335434
C14 C21 1.564771
C14 F18 1.362820
C14 F19 1.342249
C21 F24 1.355912
C21 F25 1.358799
C21 O29 1.361501
C22 O29 1.359957
C22 F26 1.336887
C22 C23 1.321644
C23 F27 1.312982
C23 F28 1.323576

Total SCF energy

Value Units
Total Energy -2567.28285769729519 Eh
Nuclear Repulsion 4036.58710976509064 Eh
Electronic Energy -6603.86996746238583 Eh
One Electron Energy -11646.06306260663223 Eh
Two Electron Energy 5042.19309514424640 Eh
Potential Energy -5131.65572210126993 Eh
Kinetic Energy 2564.37286440397475 Eh
Virial Ratio 2.00113477775939
DLPNO-CCSD(T) CCSD Energy -2573.59079954 Eh
DLPNO-CCSD(T) CCSD(T) Energy -2573.80355025
T1 diagnostic 0.012123194

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.832823331 -12.815379510 -3.982556179
y 1.553348512 -1.317669443 0.235679070
z -3.050110130 4.498704632 1.448594502
μ [Debye] 10.788345452

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2567.2828577 Eh
Final Single Point Energy -2573.80355025 Eh
Nuclear Repulsion 4036.58710977 Eh
DLPNO-CCSD(T) CCSD Energy -2573.59079954 Eh
DLPNO-CCSD(T) CCSD(T) Energy -2573.80355025

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