GENERAL INFO

Title: B2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484538
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H12Cl
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
C1 C6 1.404886
C1 Cl27 1.702158
C1 C2 1.399797
C2 H7 1.082085
C2 C3 1.370478
C3 C4 1.422757
C3 H8 1.084661
C4 C5 1.423231
C4 C11 1.389190
C5 C6 1.367771
C5 H9 1.082429
C6 H10 1.082217
C11 H12 1.088428
C11 C26 1.467665
H13 C26 1.090596
H14 C26 1.086970
C15 C17 1.393649
C15 C26 1.534775
C15 C16 1.393121
C16 C18 1.386962
C16 H19 1.085517
C17 H21 1.085339
C17 C20 1.386744
C18 C22 1.389965
C18 H23 1.083595
C20 H24 1.083600
C20 C22 1.390688
C22 H25 1.083778

Total SCF energy

Value Units
Total Energy -1001.02701409087751 Eh
Nuclear Repulsion 947.98040772213346 Eh
Electronic Energy -1949.00744270122345 Eh
One Electron Energy -3228.87002426339950 Eh
Two Electron Energy 1279.86258156217605 Eh
Potential Energy -1998.65486123081610 Eh
Kinetic Energy 997.62784713993869 Eh
Virial Ratio 2.00340724946751

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 4.082277694 -3.106957364 0.975320331
y 21.396066740 -21.280552150 0.115514590
z -1.306477899 1.329415654 0.022937755
μ [Debye] 2.497074967

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1001.02701409 Eh
Dispersion correction -0.06725692 Eh
Final Single Point Energy -1001.09536738 Eh
Nuclear Repulsion 947.98040772 Eh
Zero point vibrational energy 0.21976436 Eh
Total enthalpy -1000.86220636 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01670511 Eh
Rotational entropy 0.0156131 Eh
Translational entropy 0.01995998 Eh
Final entropy 0.05227818 Eh
Final Gibbs free energy -1000.91448454 Eh

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