GENERAL INFO

Title: /PFPeS/Pathway_II/TS2 Pathway_II_TS2_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472052
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 C5 1.556933
C1 C2 1.495568
C1 F3 1.355238
C1 F4 1.368804
C2 F11 1.333797
C2 C6 1.458620
C5 F13 1.342121
C5 F14 1.336869
C5 F12 1.337076
C6 F9 1.645488
C6 C8 1.513503
C6 F7 1.358402
C8 F10 1.365418
C8 F15 1.334099
C8 F16 1.342308
S17 O20 1.457598
S17 O18 1.457856
S17 O19 1.457848

Total SCF energy

Value Units
Total Energy -1905.82294004950336 Eh
Nuclear Repulsion 2116.63016441669424 Eh
Electronic Energy -4022.45310446619760 Eh
One Electron Energy -6888.13100540682171 Eh
Two Electron Energy 2865.67790094062411 Eh
Potential Energy -3810.07313409608196 Eh
Kinetic Energy 1904.25019404657883 Eh
Virial Ratio 2.00082591353166
DLPNO-CCSD(T) CCSD Energy -1910.20941461
DLPNO-CCSD(T) CCSD(T) Energy -1910.36287324

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.939241228 -14.049652319 -5.110411092
y -8.293539825 12.775305244 4.481765419
z -3.557224468 5.397243852 1.840019384
μ [Debye] 17.899058192

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.82294005 Eh
Final Single Point Energy -1910.36287324 Eh
Nuclear Repulsion 2116.63016442 Eh
<S^2> 2.13 (expected value: 2)
DLPNO-CCSD(T) CCSD Energy -1910.20941461
DLPNO-CCSD(T) CCSD(T) Energy -1910.36287324

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