GENERAL INFO

Title: /Substrates/3-PyOTf 3PyOTf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494251
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C6H4F3NO3S
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 C16 1.389406
C1 C2 1.385262
C1 O8 1.405467
C2 H5 1.084416
C2 C3 1.388954
C3 H6 1.085490
C3 C4 1.391749
C4 H7 1.088787
C4 N18 1.337018
O8 S9 1.656248
S9 O10 1.448986
S9 O11 1.455098
S9 C12 1.902388
C12 F14 1.334348
C12 F13 1.330920
C12 F15 1.331499
C16 H17 1.089530
C16 N18 1.332567

Total SCF energy

Value Units
Total Energy -1209.02885467606620 Eh
Nuclear Repulsion 1130.59476125496167 Eh
Electronic Energy -2339.62361593102787 Eh
One Electron Energy -3911.11145229508611 Eh
Two Electron Energy 1571.48783636405824 Eh
Potential Energy -2414.44828075682199 Eh
Kinetic Energy 1205.41942608075601 Eh
Virial Ratio 2.00299433418544

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -16.675381249 15.996496900 -0.678884350
y 2.664180783 -2.404499682 0.259681101
z 2.673792882 -2.291864447 0.381928435
μ [Debye] 2.087043025

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1209.02885468 Eh
Dispersion correction -0.00751771 Eh
Final Single Point Energy -1209.02163843 Eh
Nuclear Repulsion 1130.59476125 Eh
Zero point vibrational energy 0.10625906 Eh
Total enthalpy -1208.90211542 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01684019 Eh
Rotational entropy 0.01507042 Eh
Translational entropy 0.02003325 Eh
Final entropy 0.05194386 Eh
Final Gibbs free energy -1208.95405928 Eh

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