GENERAL INFO

Title: /Substrates/2-PyOTf 2PyOTf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494249
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 C5 1.389217
C1 H6 1.088322
C1 N18 1.339189
C2 O10 1.409534
C2 C3 1.388446
C2 N18 1.315058
C3 C4 1.388068
C3 H7 1.083719
C4 C5 1.391852
C4 H8 1.085710
C5 H9 1.085029
O10 S11 1.648897
S11 O13 1.449589
S11 O12 1.456069
S11 C14 1.905425
C14 F17 1.327622
C14 F15 1.335030
C14 F16 1.331364

Total SCF energy

Value Units
Total Energy -1209.03664212934700 Eh
Nuclear Repulsion 1121.89875924525495 Eh
Electronic Energy -2330.93540137460150 Eh
One Electron Energy -3893.79596056749233 Eh
Two Electron Energy 1562.86055919289061 Eh
Potential Energy -2414.42746427689508 Eh
Kinetic Energy 1205.39082214754808 Eh
Virial Ratio 2.00302459576995

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -17.852622860 16.115454970 -1.737167890
y 3.020709720 -3.458489725 -0.437780005
z 4.555515185 -4.408949629 0.146565556
μ [Debye] 4.568796228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1209.03664213 Eh
Dispersion correction -0.0074746 Eh
Final Single Point Energy -1209.02968003 Eh
Nuclear Repulsion 1121.89875925 Eh
Zero point vibrational energy 0.10642389 Eh
Total enthalpy -1208.91003185 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01676839 Eh
Rotational entropy 0.01504679 Eh
Translational entropy 0.02003325 Eh
Final entropy 0.05184842 Eh
Final Gibbs free energy -1208.96188027 Eh

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