GENERAL INFO

Title: /PFPeS/Pathway_I/TS1 Pathway_I_TS1_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472039
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 1.350498
C1 C2 1.482120
C1 F4 1.391581
C1 C5 1.560544
C2 C6 1.483669
C2 F11 1.330142
C5 F12 1.324322
C5 F14 1.343373
C5 F13 1.347788
C6 F9 1.353881
C6 C8 1.551815
C6 F7 1.359560
C8 F16 1.296225
C8 F15 1.296327
S17 O18 1.453948
S17 O19 1.451617
S17 O20 1.451628

Total SCF energy

Value Units
Total Energy -1905.69200810618213 Eh
Nuclear Repulsion 2199.66147159330967 Eh
Electronic Energy -4105.35347969949180 Eh
One Electron Energy -7055.59479604527678 Eh
Two Electron Energy 2950.24131634578498 Eh
Potential Energy -3809.53167572929397 Eh
Kinetic Energy 1903.83966762311206 Eh
Virial Ratio 2.00097294983111
DLPNO-CCSD(T) CCSD Energy -1910.14648655
DLPNO-CCSD(T) CCSD(T) Energy -1910.32007603

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.283749409 -11.868543917 -3.584794508
y -8.455636096 10.574264442 2.118628346
z 0.427858985 -1.225341024 -0.797482038
μ [Debye] 10.776538691

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.69200811 Eh
Final Single Point Energy -1910.32007603 Eh
Nuclear Repulsion 2199.66147159 Eh
<S^2> -0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.14648655
DLPNO-CCSD(T) CCSD(T) Energy -1910.32007603

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