GENERAL INFO

Title: /PFPeS/Pathway_I/Intermediate Pathway_I_Intermediate_CCSDT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472040
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 1.560184
C1 F4 1.343103
C1 F3 1.372378
C1 C5 1.570671
C2 F11 1.387055
C2 C6 1.557334
C2 S17 1.935540
C5 F12 1.343805
C5 F14 1.321222
C5 F13 1.349258
C6 C8 1.572508
C6 F7 1.354070
C6 F9 1.349323
C8 F16 1.336125
C8 F10 1.335590
C8 F15 1.347214
S17 O19 1.449140
S17 O20 1.450035
S17 O18 1.447677

Total SCF energy

Value Units
Total Energy -1905.97989842765992 Eh
Nuclear Repulsion 2336.62067275870277 Eh
Electronic Energy -4242.60057118636269 Eh
One Electron Energy -7330.74489455528874 Eh
Two Electron Energy 3088.14432336892605 Eh
Potential Energy -3810.21368936468662 Eh
Kinetic Energy 1904.23379093702692 Eh
Virial Ratio 2.00091696066888
DLPNO-CCSD(T) CCSD Energy -1910.38154782
DLPNO-CCSD(T) CCSD(T) Energy -1910.53260999

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -2.714092181 3.711308635 0.997216454
y -0.630065467 0.869154829 0.239089362
z -7.787096780 10.760869935 2.973773156
μ [Debye] 7.995533039

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1905.97989843 Eh
Final Single Point Energy -1910.53260999 Eh
Nuclear Repulsion 2336.62067276 Eh
<S^2> -0 (expected value: 0)
DLPNO-CCSD(T) CCSD Energy -1910.38154782
DLPNO-CCSD(T) CCSD(T) Energy -1910.53260999

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