GENERAL INFO

Title: /n_9 Doubly_charged
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330800
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C9H24B24F24N2
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 N80 1.479259
C1 H2 1.091120
C1 H3 1.091148
C1 C4 1.520292
C4 H5 1.094711
C4 C7 1.526536
C4 H6 1.094801
C7 C10 1.526270
C7 H9 1.096049
C7 H8 1.096114
C10 C13 1.526216
C10 H12 1.095417
C10 H11 1.095431
C13 H15 1.096348
C13 H14 1.096395
C13 C16 1.526164
C16 C19 1.526341
C16 H17 1.095452
C16 H18 1.095391
C19 H20 1.096079
C19 C22 1.526455
C19 H21 1.096095
C22 H24 1.094700
C22 C25 1.520438
C22 H23 1.094809
C25 N31 1.479251
C25 H27 1.091117
C25 H26 1.091124
H28 N31 1.029485
H29 N31 1.035848
H30 N31 1.032259
B32 B35 1.788873
B32 B37 1.795548
B32 B41 1.782327
B32 F52 1.382127
B32 B55 1.779598
B32 B40 1.796432
B33 B40 1.796157
B33 F46 1.382206
B33 B55 1.780189
B33 B39 1.795874
B33 B34 1.788467
B33 B36 1.781704
B34 B39 1.792425
B34 B38 1.796214
B34 F42 1.378535
B34 B35 1.796474
B34 B40 1.791959
B35 F44 1.378514
B35 B37 1.792045
B35 B38 1.796035
B35 B40 1.791884
B36 B39 1.775089
B36 F49 1.419725
B36 B54 1.780463
B36 B41 1.782576
B36 B55 1.781512
B37 B54 1.796241
B37 F53 1.379274
B37 B41 1.775826
B37 B38 1.792249
B38 B39 1.792082
B38 F43 1.378252
B38 B54 1.789534
B39 F47 1.379256
B39 B54 1.796445
B40 F45 1.379737
B40 B55 1.773682
B41 B54 1.781621
B41 F48 1.417996
B41 B55 1.781724
F50 B54 1.381483
F51 B55 1.422353
B56 B65 1.788711
B56 B79 1.795627
B56 B64 1.782269
B56 B59 1.779471
B56 F76 1.382136
B56 B61 1.796566
B57 B64 1.781573
B57 B79 1.796297
B57 B63 1.796555
B57 B58 1.780656
B57 F70 1.381478
B57 B60 1.789504
B58 B63 1.775174
B58 F66 1.419497
B58 B64 1.782633
B58 B59 1.781394
B58 B62 1.781908
B59 F68 1.422550
B59 B61 1.773335
B59 B62 1.779857
B59 B64 1.781669
B60 B63 1.792213
B60 F73 1.378263
B60 B78 1.796193
B60 B79 1.792185
B60 B65 1.795941
B61 B62 1.796312
B61 F77 1.379766
B61 B65 1.791795
B61 B78 1.791656
B62 F67 1.382193
B62 B63 1.795713
B62 B78 1.788537
B63 B78 1.792450
B63 F71 1.379273
B64 F69 1.417959
B64 B79 1.775921
B65 F72 1.378530
B65 B79 1.792245
B65 B78 1.796495
F74 B78 1.378553
F75 B79 1.379249
N80 H81 1.029499
N80 H82 1.036233
N80 H83 1.031791

Total SCF energy

Value Units
Total Energy -3463.52491042951306 Eh
Nuclear Repulsion 7592.83313010008078 Eh
Electronic Energy -11056.35805292177065 Eh
One Electron Energy -19986.41949830759404 Eh
Two Electron Energy 8930.06144538582339 Eh
Potential Energy -6914.27916118335361 Eh
Kinetic Energy 3450.75425075384055 Eh
Virial Ratio 2.00370083139733
Dispersion correction -0.255200066 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3463.52491043 Eh
Final Single Point Energy -3463.78028664
Nuclear Repulsion 7592.8331301 Eh
Zero point vibrational energy 0.53139662 Eh
Dispersion correction -0.255200066 Eh
Total enthalpy -3463.18992151 Eh
Final Gibbs free energy -3463.33339262 Eh

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