GENERAL INFO

Title: /PFPeS/Pathway_I/Reactant Pathway_I_Reactant_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472038
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 1.566246
C1 F3 1.348567
C1 F4 1.348575
C1 C5 1.562085
C2 F10 1.352408
C2 C6 1.569973
C2 F11 1.350274
C5 F12 1.333817
C5 F14 1.336471
C5 F13 1.342283
C6 F7 1.346660
C6 C8 1.557763
C6 F9 1.353387
C8 F15 1.364377
C8 F16 1.359277
C8 S17 1.888954
S17 O20 1.450442
S17 O18 1.450768
S17 O19 1.452319

Total SCF energy

Value Units
Total Energy -1905.97950622198005 Eh
Nuclear Repulsion 2243.48639085594004 Eh
Electronic Energy -4149.46589707792009 Eh
One Electron Energy -7142.67006106755798 Eh
Two Electron Energy 2993.20416398963789 Eh
Potential Energy -3810.22175117506458 Eh
Kinetic Energy 1904.24224495308454 Eh
Virial Ratio 2.00091231106415
DLPNO-CCSD(T) CCSD Energy -1910.37564412
DLPNO-CCSD(T) CCSD(T) Energy -1910.52568527

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 9.018065667 -13.294062000 -4.275996333
y -7.914879466 11.498242942 3.583363476
z 0.819841301 -1.123498198 -0.303656897
μ [Debye] 14.201543366

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.97950622 Eh
Final Single Point Energy -1910.52568527 Eh
Nuclear Repulsion 2243.48639086 Eh
<S^2> -0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.37564412
DLPNO-CCSD(T) CCSD(T) Energy -1910.52568527

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