GENERAL INFO

Title: /PFPeS/Pathway_III/TS2 Pathway_III_TS2_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472063
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 3
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 F4 1.325978
C1 C5 1.495698
C1 C2 1.495486
C2 F11 1.383632
C2 F10 1.348590
C2 C6 1.567133
C5 F12 1.336037
C5 F14 1.370802
C5 F13 1.333048
C6 C8 1.529802
C6 F7 1.367325
C6 F9 1.356157
C8 F15 1.326231
C8 F16 1.327596
S17 O18 1.463294
S17 O20 1.455813
S17 O19 1.455458

Total SCF energy

Value Units
Total Energy -1905.80629811671452 Eh
Nuclear Repulsion 2221.06092912026952 Eh
Electronic Energy -4126.86722723698404 Eh
One Electron Energy -7099.48955616393596 Eh
Two Electron Energy 2972.62232892695192 Eh
Potential Energy -3810.09176647444474 Eh
Kinetic Energy 1904.28546835773022 Eh
Virial Ratio 2.00079863538543
DLPNO-CCSD(T) CCSD Energy -1910.19519357
DLPNO-CCSD(T) CCSD(T) Energy -1910.35024952

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.488436588 -2.198047737 -0.709611149
y 8.329321512 -11.939172756 -3.609851244
z 3.285658612 -4.822342642 -1.536684030
μ [Debye] 10.134085764

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.80629812 Eh
Final Single Point Energy -1910.35024952 Eh
Nuclear Repulsion 2221.06092912 Eh
<S^2> 2.212 (expected value: 2)
DLPNO-CCSD(T) CCSD Energy -1910.19519357
DLPNO-CCSD(T) CCSD(T) Energy -1910.35024952

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