GENERAL INFO

Title: /NTA/CCSDT Compound 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500806
Program: Orca 6.1.0 - RELEASE
Author: Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula: C5F11O4S
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
S1 O3 1.476337
S1 O2 1.472944
S1 O4 1.471984
S1 C5 1.916954
C5 F12 1.361029
C5 F11 1.360495
C5 C6 1.554133
C6 O10 1.397611
C6 F13 1.363647
C6 F21 1.340840
C7 C8 1.562515
C7 O10 1.355408
C7 F14 1.363084
C7 F15 1.347561
C8 F16 1.356579
C8 C9 1.561533
C8 F17 1.353105
C9 F19 1.353817
C9 F18 1.325587
C9 F20 1.330922

Total SCF energy

Value Units
Total Energy -1980.88631255246628 Eh
Nuclear Repulsion 2434.00272183326297 Eh
Electronic Energy -4414.88903438572925 Eh
One Electron Energy -7627.54559067566515 Eh
Two Electron Energy 3212.65655628993591 Eh
Potential Energy -3959.51982317969396 Eh
Kinetic Energy 1978.63351062722745 Eh
Virial Ratio 2.00113856452604
DLPNO-CCSD(T) CCSD Energy -1985.51318609 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1985.6681045
T1 diagnostic 0.012358289

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 2.357821008 -3.350735006 -0.992913998
y 0.664815787 -0.982975623 -0.318159835
z -8.939194891 13.105941151 4.166746260
μ [Debye] 10.917570787

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1980.88631255 Eh
Final Single Point Energy -1985.6681045 Eh
Nuclear Repulsion 2434.00272183 Eh
DLPNO-CCSD(T) CCSD Energy -1985.51318609 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1985.6681045

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