GENERAL INFO

Title: HB12F12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330782
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: HB12F12
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 -1

Bond distances

Atom1 Atom2 Distance
B1 B6 1.794441
B1 B10 1.762773
B1 F21 1.379661
B1 B4 1.778062
B1 B24 1.803491
B1 B9 1.768169
B2 B3 1.803202
B2 F15 1.371631
B2 B9 1.744389
B2 B24 1.835206
B2 B8 1.807302
B2 B5 1.795738
B3 B9 1.759359
B3 B4 1.787119
B3 F11 1.379455
B3 B7 1.792472
B3 B8 1.762227
B4 F13 1.468232
B4 B9 1.723158
B4 B6 1.758576
B4 B7 1.759784
B5 B23 1.801969
B5 F18 1.372950
B5 B10 1.801073
B5 B8 1.803790
B5 B24 1.795509
B6 B23 1.797778
B6 F22 1.372317
B6 B7 1.826180
B6 B10 1.814924
B7 B23 1.797041
B7 F12 1.372457
B7 B8 1.816192
B8 B23 1.797538
B8 F16 1.373234
B9 F14 1.541780
B9 B24 1.747035
B10 B23 1.801934
B10 F17 1.373097
B10 B24 1.811094
F14 H25 1.061069
F19 B23 1.373184
F20 B24 1.371574

Total SCF energy

Value Units
Total Energy -1498.46099976210621 Eh
Nuclear Repulsion 2205.83365809244060 Eh
Electronic Energy -3704.29465964922792 Eh
One Electron Energy -6492.97599247824382 Eh
Two Electron Energy 2788.68133282901590 Eh
Potential Energy -2991.28673086706931 Eh
Kinetic Energy 1492.82573110496332 Eh
Virial Ratio 2.00377490053911
Dispersion correction -0.098440097 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1498.46099976 Eh
Final Single Point Energy -1498.72927731
Nuclear Repulsion 2205.83365809 Eh
Zero point vibrational energy 0.10191929 Eh
Dispersion correction -0.098440097 Eh
Total enthalpy -1498.6061647 Eh
Final Gibbs free energy -1498.67250468 Eh

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