GENERAL INFO

Title: /PFPeS/Pathway_IV/Product Pathway_IV_Product_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472073
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 C5 1.518854
C1 F4 1.326467
C1 C2 1.327850
C2 F11 1.336162
C2 C6 1.505921
F3 C8 1.325258
C5 F12 1.325681
C5 F13 1.332237
C5 F14 1.369964
C6 C8 1.556825
C6 F9 1.366341
C6 F7 1.353972
C8 F16 1.328203
C8 F15 1.352638
F10 S17 1.636755
S17 O18 1.442248
S17 O19 1.448279
S17 O20 1.453340

Total SCF energy

Value Units
Total Energy -1905.98516050774560 Eh
Nuclear Repulsion 2221.46941661624260 Eh
Electronic Energy -4127.45457712398820 Eh
One Electron Energy -7100.73073942646988 Eh
Two Electron Energy 2973.27616230248168 Eh
Potential Energy -3810.23495637821406 Eh
Kinetic Energy 1904.24979587046846 Eh
Virial Ratio 2.00091131144719
DLPNO-CCSD(T) CCSD Energy -1910.3781898
DLPNO-CCSD(T) CCSD(T) Energy -1910.52792884

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.220522256 -1.722195787 -0.501673531
y 6.267264442 -9.676655885 -3.409391443
z -0.163341075 0.499992233 0.336651158
μ [Debye] 8.800995430

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.98516051 Eh
Final Single Point Energy -1910.52792883 Eh
Nuclear Repulsion 2221.46941662 Eh
<S^2> 0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.3781898
DLPNO-CCSD(T) CCSD(T) Energy -1910.52792884

Report data Creative Commons License
This HTML file Creative Commons License