GENERAL INFO

Title: /n_7 Doubly_charged
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330810
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C7H20B24F24N2
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 H3 1.091138
C1 N74 1.479106
C1 C4 1.520563
C1 H2 1.091127
C4 H6 1.094713
C4 C7 1.526786
C4 H5 1.094585
C7 C10 1.526376
C7 H9 1.095996
C7 H8 1.096079
C10 H12 1.095071
C10 C13 1.526475
C10 H11 1.095025
C13 C16 1.526734
C13 H15 1.096050
C13 H14 1.096044
C16 C19 1.520698
C16 H18 1.094662
C16 H17 1.094620
C19 N25 1.479032
C19 H21 1.091115
C19 H20 1.091178
H22 N25 1.030291
H23 N25 1.036657
H24 N25 1.031108
B26 F46 1.382107
B26 B31 1.795669
B26 B29 1.788764
B26 B35 1.782205
B26 B34 1.796705
B26 B49 1.779636
B27 B34 1.796632
B27 B49 1.779742
B27 F40 1.382174
B27 B33 1.795842
B27 B28 1.788945
B27 B30 1.781856
B28 B33 1.792361
B28 B32 1.796119
B28 F36 1.378590
B28 B29 1.796362
B28 B34 1.791702
B29 B31 1.792538
B29 F38 1.378580
B29 B32 1.795968
B29 B34 1.791716
B30 B48 1.781103
B30 B33 1.775137
B30 F43 1.418998
B30 B35 1.782902
B30 B49 1.781415
B31 B48 1.796379
B31 F47 1.379150
B31 B35 1.775786
B31 B32 1.792468
B32 B48 1.789344
B32 B33 1.792303
B32 F37 1.378254
B33 B48 1.796683
B33 F41 1.379201
B34 B49 1.773377
B34 F39 1.379801
B35 B48 1.781372
B35 F42 1.418390
B35 B49 1.781330
F44 B48 1.381288
F45 B49 1.422968
B50 B53 1.782110
B50 B55 1.795771
B50 B59 1.788703
B50 B73 1.796803
B50 F70 1.382183
B50 B58 1.779379
B51 B73 1.796862
B51 B58 1.779286
B51 F64 1.382106
B51 B57 1.795471
B51 B54 1.788785
B51 B52 1.782563
B52 B56 1.781730
B52 F60 1.417409
B52 B57 1.776136
B52 B53 1.782825
B52 B58 1.781581
B53 F62 1.419430
B53 B55 1.775212
B53 B56 1.780855
B53 B58 1.780985
B54 B72 1.795799
B54 B57 1.792609
B54 F67 1.378577
B54 B59 1.796402
B54 B73 1.791663
B55 B72 1.792234
B55 F71 1.379195
B55 B59 1.792580
B55 B56 1.796803
B56 B72 1.789447
B56 F61 1.381271
B56 B57 1.796322
B57 B72 1.792470
B57 F65 1.379143
B58 B73 1.772852
B58 F63 1.423367
B59 B72 1.796031
B59 F66 1.378631
B59 B73 1.791625
F68 B72 1.378293
F69 B73 1.379799
N74 H75 1.028885
N74 H77 1.031497
N74 H76 1.037378

Total SCF energy

Value Units
Total Energy -3384.82673731900104 Eh
Nuclear Repulsion 7370.21459433861946 Eh
Electronic Energy -10755.04135014482563 Eh
One Electron Energy -19437.43677865208520 Eh
Two Electron Energy 8682.39542850725957 Eh
Potential Energy -6757.29712458346330 Eh
Kinetic Energy 3372.47038726446272 Eh
Virial Ratio 2.00366388689466
Dispersion correction -0.245410687 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3384.82673732 Eh
Final Single Point Energy -3385.07301782
Nuclear Repulsion 7370.21459434 Eh
Zero point vibrational energy 0.47396807 Eh
Dispersion correction -0.245410687 Eh
Total enthalpy -3384.54280281 Eh
Final Gibbs free energy -3384.68053778 Eh

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