GENERAL INFO

Title: /PFPeS/Pathway_III/TS1 Pathway_III_TS1_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472060
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 F4 1.336380
C1 C2 1.474846
C1 C5 1.481470
C2 F10 1.356048
C2 F11 1.379710
C2 C6 1.580734
C5 F12 1.335788
C5 F14 1.381611
C5 F13 1.343936
C6 F9 1.360854
C6 F7 1.343225
C6 C8 1.543967
C8 F15 1.296469
C8 F16 1.298790
S17 O19 1.445977
S17 O18 1.447800
S17 O20 1.447018

Total SCF energy

Value Units
Total Energy -1905.67291195186863 Eh
Nuclear Repulsion 2219.68339372724313 Eh
Electronic Energy -4125.35630567911176 Eh
One Electron Energy -7095.86477241476678 Eh
Two Electron Energy 2970.50846673565502 Eh
Potential Energy -3809.44303477081758 Eh
Kinetic Energy 1903.77012281894895 Eh
Virial Ratio 2.00099948471200
DLPNO-CCSD(T) CCSD Energy -1910.12152496
DLPNO-CCSD(T) CCSD(T) Energy -1910.29161479

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -11.200870545 17.466341716 6.265471172
y -0.884794156 1.487640320 0.602846163
z -0.612438360 -0.268697359 -0.881135719
μ [Debye] 16.155111541

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.67291195 Eh
Final Single Point Energy -1910.29161479 Eh
Nuclear Repulsion 2219.68339373 Eh
<S^2> 0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.12152496
DLPNO-CCSD(T) CCSD(T) Energy -1910.29161479

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