GENERAL INFO

Title: /Substrates/7-OTf 7OTf_boat_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494257
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 C4 1.504364
C1 C2 1.328343
C1 H26 1.087607
C2 O18 1.433515
C2 C3 1.493762
C3 H12 1.099522
C3 H8 1.099948
C3 C5 1.536395
C4 C6 1.539453
C4 H10 1.096731
C4 H13 1.094527
C5 H14 1.095670
C5 H9 1.095965
C5 C7 1.534251
C6 H15 1.096625
C6 H11 1.097552
C6 C7 1.539554
C7 H16 1.095998
C7 H17 1.097788
O18 S19 1.642746
S19 O21 1.452722
S19 O20 1.456831
S19 C22 1.898484
C22 F25 1.336422
C22 F23 1.333757
C22 F24 1.331898

Total SCF energy

Value Units
Total Energy -1234.68780055845241 Eh
Nuclear Repulsion 1287.59231036499318 Eh
Electronic Energy -2522.28011092344605 Eh
One Electron Energy -4258.36469144825423 Eh
Two Electron Energy 1736.08458052480842 Eh
Potential Energy -2464.81942816286255 Eh
Kinetic Energy 1230.13162760441014 Eh
Virial Ratio 2.00370380929309

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -21.496545134 21.226652624 -0.269892510
y 28.522522930 -27.008559385 1.513963545
z 18.401697814 -18.021284233 0.380413581
μ [Debye] 4.026678234

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.68780056 Eh
Dispersion correction -0.0102686 Eh
Final Single Point Energy -1234.67171495 Eh
Nuclear Repulsion 1287.59231036 Eh
Zero point vibrational energy 0.19276922 Eh
Total enthalpy -1234.46327883 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02098237 Eh
Rotational entropy 0.01542173 Eh
Translational entropy 0.02013587 Eh
Final entropy 0.05653997 Eh
Final Gibbs free energy -1234.5198188 Eh

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