GENERAL INFO

Title: /n_6 Doubly_charged
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330815
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C6H18B24F24N2
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 C4 1.520692
C1 N71 1.479743
C1 H3 1.091016
C1 H2 1.090989
C4 C7 1.526137
C4 H6 1.094811
C4 H5 1.094847
C7 H9 1.095411
C7 H8 1.095357
C7 C10 1.526285
C10 H11 1.095436
C10 C13 1.526077
C10 H12 1.095369
C13 C16 1.520849
C13 H15 1.094847
C13 H14 1.094800
C16 H17 1.090998
C16 N22 1.479871
C16 H18 1.090996
H19 N22 1.034139
H20 N22 1.029237
H21 N22 1.034163
B23 B46 1.781632
B23 F43 1.381801
B23 B31 1.795634
B23 B28 1.796625
B23 B32 1.780947
B23 B26 1.788844
B24 B46 1.782078
B24 F37 1.381834
B24 B31 1.795655
B24 B30 1.796681
B24 B27 1.780579
B24 B25 1.788885
B25 B30 1.791908
B25 F33 1.378557
B25 B29 1.796264
B25 B26 1.795971
B25 B31 1.792509
B26 F35 1.378537
B26 B28 1.791650
B26 B29 1.796412
B26 B31 1.792487
B27 B45 1.780626
B27 B30 1.774422
B27 F40 1.421089
B27 B32 1.781215
B27 B46 1.782643
B28 B45 1.796340
B28 F44 1.379439
B28 B32 1.774499
B28 B29 1.791970
B29 B45 1.789154
B29 B30 1.791865
B29 F34 1.378492
B30 B45 1.796310
B30 F38 1.379416
B31 B46 1.776014
B31 F36 1.379407
B32 B45 1.780632
B32 F39 1.421074
B32 B46 1.782327
F41 B45 1.382028
F42 B46 1.417755
B47 F67 1.382063
B47 B55 1.780912
B47 B70 1.795994
B47 B52 1.796124
B47 B50 1.780988
B47 B56 1.788992
B48 B49 1.781549
B48 F61 1.381813
B48 B54 1.795920
B48 B51 1.789047
B48 B70 1.796472
B48 B55 1.780722
B49 F57 1.418263
B49 B53 1.782009
B49 B54 1.775449
B49 B50 1.782271
B49 B55 1.782433
B50 B52 1.774738
B50 F59 1.420952
B50 B55 1.781591
B50 B53 1.780265
B51 F64 1.378553
B51 B70 1.791973
B51 B69 1.796042
B51 B56 1.796247
B51 B54 1.792004
B52 B69 1.792077
B52 F68 1.379439
B52 B56 1.791856
B52 B53 1.796486
B53 F58 1.381757
B53 B54 1.796146
B53 B69 1.788967
B54 F62 1.379474
B54 B69 1.792136
B55 F60 1.420549
B55 B70 1.774890
B56 F63 1.378494
B56 B69 1.796202
B56 B70 1.792198
F65 B69 1.378569
F66 B70 1.379423
N71 H74 1.033435
N71 H73 1.030187
N71 H72 1.033982

Total SCF energy

Value Units
Total Energy -3345.48088702517452 Eh
Nuclear Repulsion 7278.96208520213531 Eh
Electronic Energy -10624.44298704777430 Eh
One Electron Energy -19202.82064149781218 Eh
Two Electron Energy 8578.37765445003788 Eh
Potential Energy -6678.81381381070241 Eh
Kinetic Energy 3333.33292678552789 Eh
Virial Ratio 2.00364438851638
Dispersion correction -0.240878218 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3345.48088703 Eh
Final Single Point Energy -3345.72192242
Nuclear Repulsion 7278.9620852 Eh
Zero point vibrational energy 0.44541473 Eh
Dispersion correction -0.240878218 Eh
Total enthalpy -3345.22170507 Eh
Final Gibbs free energy -3345.35633669 Eh

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