GENERAL INFO

Title: /PFPeS/Pathway_II/Product Pathway_II_Product_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472053
Program: Orca 6.0.0 - RELEASE
Author: Lemmens, Shannon
Formula: C5F11O3S
Calculation type: Single point
Method: DLPNO-CCSD(T) HFTyp UHF 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 C2 1.517139
C1 F3 1.343455
C1 F4 1.347309
C1 C5 1.559168
C2 C6 1.326231
C2 F11 1.329140
C5 F12 1.338757
C5 F14 1.342845
C5 F13 1.338534
C6 F7 1.335236
C6 C8 1.507930
C8 F16 1.335450
C8 F15 1.365866
C8 F10 1.331572
F9 S17 1.659367
S17 O19 1.443420
S17 O20 1.442796
S17 O18 1.452711

Total SCF energy

Value Units
Total Energy -1905.98390776467386 Eh
Nuclear Repulsion 2192.68443281582040 Eh
Electronic Energy -4098.66834058049426 Eh
One Electron Energy -7042.25337552682322 Eh
Two Electron Energy 2943.58503494632896 Eh
Potential Energy -3810.22554610655607 Eh
Kinetic Energy 1904.24163834188198 Eh
Virial Ratio 2.00091494135393
DLPNO-CCSD(T) CCSD Energy -1910.37671954
DLPNO-CCSD(T) CCSD(T) Energy -1910.52640946

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 3.932751520 -6.095914267 -2.163162747
y -7.411185870 11.124829479 3.713643609
z -3.688518151 5.107638033 1.419119882
μ [Debye] 11.504078670

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.98390776 Eh
Final Single Point Energy -1910.52640946 Eh
Nuclear Repulsion 2192.68443282 Eh
<S^2> 0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.37671954
DLPNO-CCSD(T) CCSD(T) Energy -1910.52640946

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