GENERAL INFO

Title: HBC6F52_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485706
Program: Orca 6.0.1 - RELEASE
Author: Nelson, David
Formula: C12HBF10
Calculation type: Geometry optimization Minimum
Method: DFT ( r2scan-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.386129
C1 F17 1.333578
C1 C6 1.390959
C2 F16 1.336944
C2 C3 1.402646
C3 B7 1.547885
C3 C4 1.401726
C4 F15 1.338257
C4 C5 1.385484
C5 F19 1.333699
C5 C6 1.391812
C6 F18 1.327881
B7 C9 1.547929
B7 H8 1.189347
C9 C10 1.401723
C9 C11 1.402600
C10 C12 1.385501
C10 F21 1.338275
C11 F20 1.336988
C11 C13 1.386060
C12 C14 1.391766
C12 F22 1.333707
C13 C14 1.390961
C13 F24 1.333557
C14 F23 1.327920

Total SCF energy

Value Units
Total Energy -1480.98668576816203 Eh
Nuclear Repulsion 1938.63893203249495 Eh
Electronic Energy -3419.62561780065698 Eh
One Electron Energy -5902.91000244638872 Eh
Two Electron Energy 2483.28438464573173 Eh
Potential Energy -2955.94869106314945 Eh
Kinetic Energy 1474.96200529498765 Eh
Virial Ratio 2.00408463435095

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 1.548411367 -1.518602306 0.029809061
y 0.037822419 -0.037327483 0.000494936
z -2.281519394 2.236460249 -0.045059146
μ [Debye] 0.137331247

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1480.98668577 Eh
Dispersion correction -0.01080853 Eh
Final Single Point Energy -1481.00885911 Eh
Nuclear Repulsion 1938.63893203 Eh
Zero point vibrational energy 0.11244564 Eh
Total enthalpy -1480.87601193 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02934732 Eh
Rotational entropy 0.01662975 Eh
Translational entropy 0.02062893 Eh
Final entropy 0.066606 Eh
Final Gibbs free energy -1480.94261793 Eh

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