GENERAL INFO

Title: /PFPeS/Pathway_V/Product Pathway_V_Product_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472083
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 F4 1.325698
C1 C5 1.520784
C1 C2 1.329855
C2 C6 1.503534
C2 F10 1.336878
F3 C8 1.331700
C5 F12 1.329191
C5 F14 1.366127
C5 F13 1.330768
C6 F7 1.365001
C6 F9 1.352560
C6 C8 1.557582
C8 F16 1.324278
C8 F15 1.349920
F11 S17 1.654663
S17 O19 1.443487
S17 O18 1.442970
S17 O20 1.453075

Total SCF energy

Value Units
Total Energy -1905.98191765869706 Eh
Nuclear Repulsion 2229.55579301258695 Eh
Electronic Energy -4135.53771067128400 Eh
One Electron Energy -7116.31334578327642 Eh
Two Electron Energy 2980.77563511199241 Eh
Potential Energy -3810.22286395068659 Eh
Kinetic Energy 1904.24094629198976 Eh
Virial Ratio 2.00091426002056
DLPNO-CCSD(T) CCSD Energy -1910.37520915
DLPNO-CCSD(T) CCSD(T) Energy -1910.52503434

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 6.483804241 -9.876237884 -3.392433643
y 4.734874651 -6.640771579 -1.905896928
z -3.283465467 4.924703932 1.641238465
μ [Debye] 10.734309027

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.98191766 Eh
Final Single Point Energy -1910.52503433 Eh
Nuclear Repulsion 2229.55579301 Eh
<S^2> -0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.37520915
DLPNO-CCSD(T) CCSD(T) Energy -1910.52503434

Report data Creative Commons License
This HTML file Creative Commons License