GENERAL INFO

Title: /n_8 Doubly_charged
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330805
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C8H22B24F24N2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -2

Bond distances

Atom1 Atom2 Distance
C1 H2 1.091064
C1 N77 1.480057
C1 C4 1.520371
C1 H3 1.091043
C4 C7 1.526242
C4 H6 1.094847
C4 H5 1.094852
C7 H9 1.095802
C7 H8 1.095814
C7 C10 1.526113
C10 C13 1.526022
C10 H12 1.095677
C10 H11 1.095674
C13 H15 1.095630
C13 H14 1.095647
C13 C16 1.526062
C16 C19 1.526208
C16 H18 1.095846
C16 H17 1.095835
C19 C22 1.520509
C19 H21 1.094793
C19 H20 1.094812
C22 N28 1.479965
C22 H23 1.091074
C22 H24 1.091067
H25 N28 1.034144
H26 N28 1.029026
H27 N28 1.033879
B29 B52 1.781887
B29 F49 1.381959
B29 B37 1.795689
B29 B34 1.796607
B29 B32 1.789067
B29 B38 1.780237
B30 F43 1.381937
B30 B52 1.781839
B30 B37 1.795937
B30 B36 1.796375
B30 B31 1.789089
B30 B33 1.780543
B31 B35 1.796209
B31 B36 1.792007
B31 F39 1.378521
B31 B32 1.796093
B31 B37 1.792122
B32 B35 1.796215
B32 B34 1.791860
B32 F41 1.378536
B32 B37 1.792161
B33 B51 1.780901
B33 F46 1.420772
B33 B36 1.774919
B33 B38 1.781369
B33 B52 1.782276
B34 B35 1.792223
B34 F50 1.379425
B34 B38 1.774410
B34 B51 1.796134
B35 F40 1.378457
B35 B51 1.788797
B35 B36 1.792279
B36 B51 1.796072
B36 F44 1.379424
B37 B52 1.775548
B37 F42 1.379583
B38 F45 1.420986
B38 B51 1.780936
B38 B52 1.782406
F47 B51 1.381993
F48 B52 1.417781
B53 B62 1.789027
B53 B61 1.780955
B53 B76 1.796203
B53 F73 1.382009
B53 B56 1.780886
B53 B58 1.796064
B54 B60 1.795980
B54 B55 1.781179
B54 F67 1.381927
B54 B61 1.781012
B54 B57 1.789061
B54 B76 1.796338
B55 B59 1.781572
B55 B60 1.775332
B55 F63 1.418871
B55 B56 1.782431
B55 B61 1.782113
B56 B59 1.780825
B56 F65 1.420172
B56 B58 1.775002
B56 B61 1.781693
B57 B62 1.796261
B57 B76 1.791817
B57 B75 1.796105
B57 B60 1.792079
B57 F70 1.378581
B58 B59 1.796188
B58 B62 1.792042
B58 F74 1.379446
B58 B75 1.792222
B59 B60 1.796030
B59 F64 1.381936
B59 B75 1.788946
B60 F68 1.379519
B60 B75 1.792041
B61 F66 1.420327
B61 B76 1.774792
B62 B75 1.796111
B62 F69 1.378523
B62 B76 1.792024
F71 B75 1.378540
F72 B76 1.379524
N77 H78 1.032983
N77 H79 1.030821
N77 H80 1.033227

Total SCF energy

Value Units
Total Energy -3424.17757055657103 Eh
Nuclear Repulsion 7523.83615539552466 Eh
Electronic Energy -10948.01373264986978 Eh
One Electron Energy -19796.76370623178445 Eh
Two Electron Energy 8848.74997358191467 Eh
Potential Energy -6835.80041865168823 Eh
Kinetic Energy 3411.62284809511675 Eh
Virial Ratio 2.00367998545574
Dispersion correction -0.250576952 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3424.17757056 Eh
Final Single Point Energy -3424.42884868
Nuclear Repulsion 7523.8361554 Eh
Zero point vibrational energy 0.50280621 Eh
Dispersion correction -0.250576952 Eh
Total enthalpy -3423.86848888 Eh
Final Gibbs free energy -3424.00900611 Eh

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