GENERAL INFO

Title: CpSRhHBC6F52_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485696
Program: Orca 6.0.1 - RELEASE
Author: Nelson, David
Formula: C22H16BF10Rh
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
Rh1 C4 2.206711
Rh1 C29 2.189276
Rh1 C31 2.171964
Rh1 B28 2.277080
Rh1 C5 2.281208
Rh1 C6 2.264541
Rh1 C2 2.215038
Rh1 C3 2.132748
C2 C7 1.490788
C2 C3 1.456939
C2 C4 1.411935
C3 C5 1.464215
C3 C11 1.488150
C4 C23 1.491061
C4 C6 1.479174
C5 C15 1.489526
C5 C6 1.401260
C6 C19 1.490743
C7 H10 1.098122
C7 H8 1.092873
C7 H9 1.092257
C11 H14 1.092590
C11 H12 1.092755
C11 H13 1.098634
C15 H18 1.095176
C15 H17 1.092030
C15 H16 1.097834
C19 H21 1.094497
C19 H22 1.091839
C19 H20 1.097894
C23 H25 1.092438
C23 H26 1.093784
C23 H24 1.098126
H27 B28 1.195729
B28 C35 1.596999
B28 C29 1.546037
C29 C31 1.447102
C29 C30 1.429828
C30 F46 1.343535
C30 C32 1.361510
C31 F47 1.377008
C31 C33 1.429693
C32 F50 1.340726
C32 C34 1.421193
C33 F48 1.339338
C33 C34 1.359815
C34 F49 1.339517
C35 C36 1.395406
C35 C37 1.382242
C36 C38 1.389637
C36 F41 1.341222
C37 C39 1.383564
C37 F42 1.375808
C38 C40 1.390261
C38 F44 1.336664
C39 F43 1.338366
C39 C40 1.389289
C40 F45 1.334592

Total SCF energy

Value Units
Total Energy -1981.67544216158512 Eh
Nuclear Repulsion 4321.66376436374230 Eh
Electronic Energy -6303.33920652532743 Eh
One Electron Energy -11378.74499875792935 Eh
Two Electron Energy 5075.40579223260193 Eh
Potential Energy -3886.71267573249452 Eh
Kinetic Energy 1905.03723357090939 Eh
Virial Ratio 2.04022924446837

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 9.361397013 -10.958559332 -1.597162319
y 7.505409747 -10.054334028 -2.548924281
z -9.154868753 8.435498179 -0.719370574
μ [Debye] 7.861282982

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1981.67544216 Eh
Dispersion correction -0.02961585 Eh
Final Single Point Energy -1981.68706972 Eh
Nuclear Repulsion 4321.66376436 Eh
Zero point vibrational energy 0.33330004 Eh
Total enthalpy -1981.31881176 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.05538043 Eh
Rotational entropy 0.01746427 Eh
Translational entropy 0.02137075 Eh
Final entropy 0.09421545 Eh
Final Gibbs free energy -1981.41302721 Eh

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