GENERAL INFO

Title: /Substrates/PhOTf PhOTf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494247
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C7H5F3O3S
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 C6 1.392311
C1 H7 1.085629
C1 C2 1.391371
C2 H8 1.084721
C2 C3 1.386272
C3 O12 1.415135
C3 C4 1.386204
C4 H9 1.084674
C4 C5 1.391248
C5 C6 1.392426
C5 H10 1.085653
C6 H11 1.085626
O12 S13 1.652766
S13 O14 1.455901
S13 C16 1.900964
S13 O15 1.455909
C16 F18 1.330383
C16 F19 1.333914
C16 F17 1.330463

Total SCF energy

Value Units
Total Energy -1193.00112658648777 Eh
Nuclear Repulsion 1106.30278463595869 Eh
Electronic Energy -2299.30391122244646 Eh
One Electron Energy -3840.97569104597233 Eh
Two Electron Energy 1541.67177982352587 Eh
Potential Energy -2381.79155356933279 Eh
Kinetic Energy 1188.79042698284479 Eh
Virial Ratio 2.00354200329013

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -22.920701460 22.209396736 -0.711304724
y 0.021884004 0.022956069 0.044840074
z 5.921973351 -5.079002794 0.842970557
μ [Debye] 2.805855344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1193.00112659 Eh
Dispersion correction -0.00764882 Eh
Final Single Point Energy -1192.98671074 Eh
Nuclear Repulsion 1106.30278464 Eh
Zero point vibrational energy 0.11809659 Eh
Total enthalpy -1192.85514533 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01750263 Eh
Rotational entropy 0.01512517 Eh
Translational entropy 0.02002707 Eh
Final entropy 0.05265487 Eh
Final Gibbs free energy -1192.9078002 Eh

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