GENERAL INFO

Title: /n_10 Doubly_charged
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330795
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C10H26B24F24N2
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 N83 1.479881
C1 H3 1.091076
C1 H2 1.091083
C1 C4 1.520271
C4 H6 1.094854
C4 H5 1.094853
C4 C7 1.526237
C7 H9 1.095932
C7 H8 1.095959
C7 C10 1.526089
C10 H11 1.095690
C10 H12 1.095686
C10 C13 1.526066
C13 H15 1.096097
C13 H14 1.096119
C13 C16 1.526040
C16 H17 1.096106
C16 C19 1.526056
C16 H18 1.096108
C19 H21 1.095677
C19 H20 1.095701
C19 C22 1.526126
C22 H24 1.095942
C22 H23 1.095950
C22 C25 1.526223
C25 H27 1.094844
C25 H26 1.094853
C25 C28 1.520277
C28 N34 1.479852
C28 H29 1.091088
C28 H30 1.091084
H31 N34 1.033026
H32 N34 1.031213
H33 N34 1.032990
B35 B40 1.796184
B35 B44 1.780844
B35 F55 1.381936
B35 B38 1.788984
B35 B58 1.781453
B35 B43 1.796196
B36 B39 1.780858
B36 F49 1.381953
B36 B37 1.789070
B36 B42 1.796102
B36 B58 1.781402
B36 B43 1.796102
B37 B41 1.796174
B37 B42 1.791913
B37 F45 1.378524
B37 B38 1.796163
B37 B43 1.792033
B38 B40 1.792160
B38 F47 1.378496
B38 B43 1.792072
B38 B41 1.796194
B39 F52 1.420247
B39 B57 1.781073
B39 B42 1.774920
B39 B44 1.781971
B39 B58 1.782293
B40 B57 1.796147
B40 B41 1.792217
B40 B44 1.774874
B40 F56 1.379389
B41 B57 1.788947
B41 F46 1.378425
B41 B42 1.792078
B42 B57 1.796124
B42 F50 1.379434
B43 B58 1.775211
B43 F48 1.379532
B44 F51 1.420292
B44 B58 1.782290
B44 B57 1.781028
F53 B57 1.381989
F54 B58 1.419174
B59 B67 1.780976
B59 F79 1.381970
B59 B68 1.788881
B59 B82 1.796260
B59 B64 1.796040
B59 B62 1.781316
B60 B66 1.796336
B60 B67 1.781023
B60 F73 1.381943
B60 B63 1.789183
B60 B82 1.796212
B60 B61 1.780922
B61 B66 1.774716
B61 F69 1.420262
B61 B65 1.780960
B61 B62 1.782292
B61 B67 1.781994
B62 F71 1.419331
B62 B64 1.775089
B62 B65 1.781231
B62 B67 1.782353
B63 B66 1.792146
B63 B68 1.796199
B63 F76 1.378413
B63 B82 1.792173
B63 B81 1.796327
B64 F80 1.379516
B64 B65 1.796062
B64 B81 1.792159
B64 B68 1.792148
B65 B66 1.796258
B65 F70 1.381968
B65 B81 1.788906
B66 F74 1.379409
B66 B81 1.792084
B67 B82 1.774777
B67 F72 1.420137
B68 B82 1.792070
B68 F75 1.378506
B68 B81 1.796048
F77 B81 1.378491
F78 B82 1.379431
N83 H84 1.031339
N83 H85 1.032998
N83 H86 1.032839

Total SCF energy

Value Units
Total Energy -3502.87380942687696 Eh
Nuclear Repulsion 7734.39588710384032 Eh
Electronic Energy -11237.26972103468870 Eh
One Electron Energy -20321.58521941089202 Eh
Two Electron Energy 9084.31549837620332 Eh
Potential Energy -6992.77857778299767 Eh
Kinetic Energy 3489.90476835612071 Eh
Virial Ratio 2.00371615901624
Dispersion correction -0.260257527 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3502.87380943 Eh
Final Single Point Energy -3503.13511611
Nuclear Repulsion 7734.3958871 Eh
Zero point vibrational energy 0.5601332 Eh
Dispersion correction -0.260257527 Eh
Total enthalpy -3502.51468325 Eh
Final Gibbs free energy -3502.66101193 Eh

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