GENERAL INFO

Title: /n_11 Doubly_charged
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330790
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C11H28B24F24N2
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 1.091140
C1 N86 1.479258
C1 H3 1.091130
C1 C4 1.520304
C4 H6 1.094770
C4 C7 1.526371
C4 H5 1.094782
C7 H9 1.096115
C7 H8 1.096102
C7 C10 1.526226
C10 H11 1.095530
C10 H12 1.095532
C10 C13 1.526109
C13 C16 1.526188
C13 H15 1.096437
C13 H14 1.096429
C16 H18 1.095817
C16 H17 1.095822
C16 C19 1.526194
C19 C22 1.526126
C19 H21 1.096432
C19 H20 1.096428
C22 H23 1.095541
C22 H24 1.095541
C22 C25 1.526246
C25 H27 1.096101
C25 H26 1.096097
C25 C28 1.526395
C28 H30 1.094787
C28 H29 1.094788
C28 C31 1.520282
C31 H32 1.091116
C31 N37 1.479317
C31 H33 1.091133
H34 N37 1.031132
H35 N37 1.035310
H36 N37 1.031100
B38 F58 1.382125
B38 B43 1.795748
B38 B47 1.781777
B38 B41 1.788865
B38 B61 1.780038
B38 B46 1.796471
B39 B61 1.780050
B39 B46 1.796492
B39 B45 1.795696
B39 B40 1.788876
B39 F52 1.382108
B39 B42 1.781777
B40 F48 1.378488
B40 B45 1.792279
B40 B46 1.791777
B40 B44 1.796126
B40 B41 1.796427
B41 B43 1.792337
B41 B44 1.796172
B41 F50 1.378464
B41 B46 1.791720
B42 B61 1.781762
B42 F55 1.418999
B42 B45 1.775417
B42 B60 1.781192
B42 B47 1.782688
B43 B60 1.796351
B43 B47 1.775474
B43 B44 1.792290
B43 F59 1.379271
B44 F49 1.378250
B44 B60 1.789273
B44 B45 1.792272
B45 F53 1.379280
B45 B60 1.796305
B46 B61 1.773718
B46 F51 1.379705
B47 B60 1.781167
B47 F54 1.419103
B47 B61 1.781700
F56 B60 1.381620
F57 B61 1.422048
B62 B65 1.792442
B62 B85 1.796269
B62 B70 1.792337
B62 B67 1.795834
B62 B71 1.775534
B62 F82 1.379263
B63 B69 1.795806
B63 B70 1.792034
B63 B64 1.792104
B63 B85 1.796223
B63 F76 1.379306
B63 B66 1.775191
B64 B69 1.788981
B64 B65 1.796229
B64 B70 1.796025
B64 F72 1.378488
B64 B68 1.791720
B65 B70 1.796188
B65 F74 1.378459
B65 B68 1.791759
B65 B67 1.788851
B66 B69 1.781674
B66 B85 1.781063
B66 B84 1.781956
B66 B71 1.782431
B66 F79 1.419282
B67 B84 1.780118
B67 F83 1.382136
B67 B68 1.796498
B67 B71 1.781697
B68 B69 1.796298
B68 B84 1.774011
B68 F73 1.379665
B69 B84 1.780157
B69 F77 1.382111
B70 F75 1.378232
B70 B85 1.789292
B71 B84 1.781915
B71 F78 1.419129
B71 B85 1.781143
F80 B84 1.421597
F81 B85 1.381591
N86 H88 1.034672
N86 H87 1.031623
N86 H89 1.031340

Total SCF energy

Value Units
Total Energy -3542.20228807804915 Eh
Nuclear Repulsion 7865.72057932734697 Eh
Electronic Energy -11407.92288139241282 Eh
One Electron Energy -20635.88662474288139 Eh
Two Electron Energy 9227.96374335046858 Eh
Potential Energy -7071.36987086130921 Eh
Kinetic Energy 3529.16758278326006 Eh
Virial Ratio 2.00369342202914
Dispersion correction -0.264993027 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3542.20228808 Eh
Final Single Point Energy -3542.4868298
Nuclear Repulsion 7865.72057933 Eh
Zero point vibrational energy 0.58878143 Eh
Dispersion correction -0.264993027 Eh
Total enthalpy -3541.83636337 Eh
Final Gibbs free energy -3541.98556398 Eh

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