GENERAL INFO

Title: /PFPeS/Pathway_II/TS1 Pathway_II_TS1_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472050
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 F3 1.348401
C1 C2 1.483338
C1 F4 1.393023
C1 C5 1.560507
C2 C6 1.480369
C2 F11 1.332082
C5 F13 1.346947
C5 F14 1.343259
C5 F12 1.325700
C6 F9 1.361476
C6 C8 1.552189
C6 F7 1.351979
C8 F16 1.298136
C8 F15 1.295459
S17 O20 1.453686
S17 O18 1.451636
S17 O19 1.451663

Total SCF energy

Value Units
Total Energy -1905.69167717226674 Eh
Nuclear Repulsion 2190.67259013771172 Eh
Electronic Energy -4096.36426730997846 Eh
One Electron Energy -7037.53562072701334 Eh
Two Electron Energy 2941.17135341703488 Eh
Potential Energy -3809.53217670141021 Eh
Kinetic Energy 1903.84049952914347 Eh
Virial Ratio 2.00097233861953
DLPNO-CCSD(T) CCSD Energy -1910.14655985
DLPNO-CCSD(T) CCSD(T) Energy -1910.32030024

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 9.043695129 -12.594805614 -3.551110485
y -8.087834120 10.307313787 2.219479668
z -0.413524355 -0.484955542 -0.898479897
μ [Debye] 10.886417807

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.69167717 Eh
Final Single Point Energy -1910.32030024 Eh
Nuclear Repulsion 2190.67259014 Eh
<S^2> 0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.14655985
DLPNO-CCSD(T) CCSD(T) Energy -1910.32030024

Report data Creative Commons License
This HTML file Creative Commons License