GENERAL INFO

Title: A2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484514
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 1.390143
C1 Cl27 1.723825
C1 C2 1.390669
C2 C3 1.384054
C2 H7 1.082532
C3 H8 1.085170
C3 C4 1.395219
C4 C5 1.394126
C4 C11 1.535320
C5 C6 1.384076
C5 H9 1.085005
C6 H10 1.082456
C11 H13 1.089764
C11 H12 1.086466
C11 C26 1.465382
H14 C26 1.088354
C15 C17 1.419944
C15 C26 1.396143
C15 C16 1.419239
C16 C18 1.376324
C16 H19 1.084741
C17 H21 1.082607
C17 C20 1.373018
C18 C22 1.394717
C18 H23 1.082757
C20 H24 1.082929
C20 C22 1.400258
C22 H25 1.084911

Total SCF energy

Value Units
Total Energy -1001.02511436750240 Eh
Nuclear Repulsion 952.73661703894027 Eh
Electronic Energy -1953.76175204789956 Eh
One Electron Energy -3238.79171573199983 Eh
Two Electron Energy 1285.02996368410027 Eh
Potential Energy -1998.64773739813427 Eh
Kinetic Energy 997.62262303063187 Eh
Virial Ratio 2.00341059961785

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 5.318226918 -4.722557200 0.595669718
y 19.388154091 -15.960286763 3.427867328
z -0.866860526 0.403801334 -0.463059192
μ [Debye] 8.921501206

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1001.02511437 Eh
Dispersion correction -0.06735868 Eh
Final Single Point Energy -1001.09364768 Eh
Nuclear Repulsion 952.73661704 Eh
Zero point vibrational energy 0.21976495 Eh
Total enthalpy -1000.86048088 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0166436 Eh
Rotational entropy 0.01564082 Eh
Translational entropy 0.01995998 Eh
Final entropy 0.0522444 Eh
Final Gibbs free energy -1000.91272528 Eh

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