GENERAL INFO

Title: /Substrates/7-OTf 7OTf_chair_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494259
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C8H11F3O3S
Calculation type: Geometry optimization Minimum
Method: DFT ( r2scan-3c )

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 C2 1.328152
C1 O15 1.431162
C1 C4 1.498900
C2 C3 1.503573
C2 H10 1.087416
C3 H11 1.101456
C3 H8 1.094647
C3 C5 1.537416
C4 H26 1.093077
C4 C6 1.535601
C4 H25 1.101263
C5 H24 1.097438
C5 H23 1.098294
C5 C7 1.530398
C6 H9 1.096916
C6 H12 1.096693
C6 C7 1.529933
C7 H13 1.100619
C7 H14 1.097446
O15 S16 1.637665
S16 O18 1.450856
S16 C19 1.906413
S16 O17 1.457476
C19 F21 1.333954
C19 F22 1.333714
C19 F20 1.334902

Total SCF energy

Value Units
Total Energy -1234.69229137450566 Eh
Nuclear Repulsion 1337.97395463860175 Eh
Electronic Energy -2572.66624601310741 Eh
One Electron Energy -4358.92179910772757 Eh
Two Electron Energy 1786.25555309461993 Eh
Potential Energy -2464.84051234056324 Eh
Kinetic Energy 1230.14822096605758 Eh
Virial Ratio 2.00369392105033

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 22.248864363 -20.806451535 1.442412828
y 14.706302737 -14.015308799 0.690993938
z 23.390396489 -23.075552888 0.314843601
μ [Debye] 4.143328685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.69229137 Eh
Dispersion correction -0.0105988 Eh
Final Single Point Energy -1234.6768727 Eh
Nuclear Repulsion 1337.97395464 Eh
Zero point vibrational energy 0.19263526 Eh
Total enthalpy -1234.46870769 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0207331 Eh
Rotational entropy 0.01532942 Eh
Translational entropy 0.02013587 Eh
Final entropy 0.05619839 Eh
Final Gibbs free energy -1234.52490608 Eh

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