GENERAL INFO

Title: /Substrates/8-OTf 8OTf_D_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494268
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C9H13F3O3S
Calculation type: Single point
Method: DFT ( wb97m-v )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C15 1.530022
C1 H11 1.097173
C1 H7 1.098164
C1 C2 1.546140
C2 H8 1.094047
C2 H12 1.095177
C2 C4 1.503274
C3 H13 1.094314
C3 C5 1.530500
C3 H9 1.095998
C3 C18 1.545789
C4 H21 1.088945
C4 C6 1.328652
C5 H14 1.099851
C5 H10 1.099346
C5 C6 1.491581
C6 O22 1.439691
C15 C18 1.533742
C15 H17 1.099970
C15 H16 1.097757
C18 H19 1.096031
C18 H20 1.098769
O22 S23 1.640781
S23 O26 1.456869
S23 O25 1.453003
S23 C24 1.898166
C24 F28 1.333904
C24 F29 1.331945
C24 F27 1.336652

Solvation input

CPCM Dielectric -0.00498671155326Eh

Parameters:
Epsilon 2.2706
Refrac 1.5011
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 2.2940
S 2.4900
F 1.7300

Total SCF energy

Value Units
Total Energy -1274.27677301612243 Eh
Nuclear Repulsion 1415.42991152026389 Eh
Electronic Energy -2690.20626381636248 Eh
One Electron Energy -4565.40250626388570 Eh
Two Electron Energy 1875.19624244752322 Eh
Potential Energy -2545.03353197101706 Eh
Kinetic Energy 1270.75675895489462 Eh
Virial Ratio 2.00277001403803

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -40.869877533 39.776577683 -1.093299850
y -21.730694941 20.256994858 -1.473700083
z 7.414871001 -7.418344948 -0.003473947
μ [Debye] 4.664118687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1274.27677302 Eh
Final Single Point Energy -1274.27677302 Eh
CPCM Dielectric -0.00498671 Eh
Nuclear Repulsion 1415.42991152 Eh

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