GENERAL INFO

Title: constrA2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484711
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H12Cl
Calculation type: Geometry optimization Restricted
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 1.389039
C1 Cl27 1.727186
C1 C2 1.388547
C2 C3 1.385414
C2 H7 1.082583
C3 C4 1.392154
C3 H8 1.084924
C4 C11 1.524271
C4 C5 1.392189
C5 H9 1.085751
C5 C6 1.386449
C6 H10 1.082555
C11 C26 1.469774
C11 H12 1.088830
C11 H13 1.095083
H14 C26 1.089493
C15 C17 1.424930
C15 C26 1.385831
C15 C16 1.424951
C16 H19 1.084730
C16 C18 1.373803
C17 H21 1.082332
C17 C20 1.371201
C18 C22 1.396638
C18 H23 1.082701
C20 H24 1.082838
C20 C22 1.401517
C22 H25 1.085177

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -1001.02500949715125 Eh
Nuclear Repulsion 933.53640254971720 Eh
Electronic Energy -1934.56142661467265 Eh
One Electron Energy -3200.69125357101257 Eh
Two Electron Energy 1266.12982695633991 Eh
Potential Energy -1998.72382964109102 Eh
Kinetic Energy 997.69882014393988 Eh
Virial Ratio 2.00333386116737

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 4.503276783 -4.058746775 0.444530008
y 21.046787294 -16.628166209 4.418621086
z -0.143024062 -0.248846758 -0.391870820
μ [Debye] 11.331796729

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1001.0250095 Eh
Dispersion correction -0.06630013 Eh
Final Single Point Energy -1001.09200937 Eh
Nuclear Repulsion 933.53640255 Eh

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