GENERAL INFO

Title: /n_8 neutral_cluster
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330804
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C8H22B12F12N2
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 0

Bond distances

Atom1 Atom2 Distance
C1 N53 1.506871
C1 H2 1.090087
C1 H3 1.086550
C1 C4 1.524739
C4 H5 1.092196
C4 H6 1.093957
C4 C7 1.539429
C7 H8 1.093561
C7 C10 1.531564
C7 H9 1.092171
C10 C13 1.532368
C10 H12 1.095283
C10 H11 1.091827
C13 H15 1.095113
C13 H14 1.093295
C13 C16 1.535211
C16 C19 1.530194
C16 H17 1.096133
C16 H18 1.094034
C19 H21 1.088176
C19 H20 1.092704
C19 C22 1.524449
C22 H24 1.090214
C22 N28 1.501973
C22 H23 1.090588
H25 N28 1.033266
H26 N28 1.016190
H27 N28 1.029859
B29 B32 1.793352
B29 B34 1.800807
B29 B37 1.799920
B29 B38 1.780161
B29 B52 1.793302
B29 F49 1.371243
B30 F43 1.373125
B30 B36 1.784198
B30 B33 1.781446
B30 B37 1.795194
B30 B31 1.792749
B30 B52 1.791756
B31 F39 1.374200
B31 B32 1.798162
B31 B35 1.791920
B31 B36 1.781172
B31 B37 1.798803
B32 F41 1.369510
B32 B34 1.798821
B32 B35 1.787167
B32 B37 1.804839
B33 B36 1.753877
B33 B51 1.774395
B33 B38 1.785531
B33 B52 1.772463
B33 F46 1.413399
B34 B35 1.781481
B34 B51 1.790244
B34 B38 1.775935
B34 F50 1.373427
B35 F40 1.407783
B35 B51 1.780137
B35 B36 1.774456
B36 B51 1.785019
B36 F44 1.416534
B37 F42 1.368835
B37 B52 1.793672
B38 B52 1.778899
B38 F45 1.411589
B38 B51 1.764510
F47 B51 1.393693
F48 B52 1.392941
N53 H54 1.015786
N53 H55 1.025488
N53 H56 1.038246

Total SCF energy

Value Units
Total Energy -1925.96722026221641 Eh
Nuclear Repulsion 4130.10417191622128 Eh
Electronic Energy -6056.07140187355435 Eh
One Electron Energy -10888.11361718918488 Eh
Two Electron Energy 4832.04221531563053 Eh
Potential Energy -3844.58040107800025 Eh
Kinetic Energy 1918.61318081578383 Eh
Virial Ratio 2.00383299745877
Dispersion correction -0.159201146 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1925.96722026 Eh
Final Single Point Energy -1926.12641198
Nuclear Repulsion 4130.10417192 Eh
Zero point vibrational energy 0.41101242 Eh
Dispersion correction -0.159201146 Eh
Total enthalpy -1925.68043335 Eh
Final Gibbs free energy -1925.77380102 Eh

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