GENERAL INFO

Title: /NTA/CCSDT Compound 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500803
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C5HF10O4S
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 C5 1.899632
S1 O4 1.471265
S1 O3 1.475587
S1 O2 1.483342
C5 F13 1.359957
C5 C6 1.537390
C5 F12 1.364987
C6 O11 1.414756
C6 F14 1.381450
C6 H7 1.088593
C8 F15 1.370323
C8 C9 1.559944
C8 F16 1.353588
C8 O11 1.345748
C9 F17 1.357166
C9 C10 1.561147
C9 F18 1.353702
C10 F20 1.325274
C10 F21 1.355020
C10 F19 1.330317

Total SCF energy

Value Units
Total Energy -1881.98741761275323 Eh
Nuclear Repulsion 2226.99480744483208 Eh
Electronic Energy -4108.98222505758531 Eh
One Electron Energy -7075.36764765521002 Eh
Two Electron Energy 2966.38542259762471 Eh
Potential Energy -3761.85285385270572 Eh
Kinetic Energy 1879.86543623995249 Eh
Virial Ratio 2.00112879429128
DLPNO-CCSD(T) CCSD Energy -1886.38137369 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1886.52962493
T1 diagnostic 0.012435712

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.165996190 -1.652562827 -0.486566637
y 0.004205931 1.230819439 1.235025369
z -10.092293211 13.904204121 3.811910910
μ [Debye] 10.259768416

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1881.98741761 Eh
Final Single Point Energy -1886.52962493 Eh
Nuclear Repulsion 2226.99480744 Eh
DLPNO-CCSD(T) CCSD Energy -1886.38137369 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1886.52962493

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