GENERAL INFO

Title: constrB2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484735
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 Cl27 1.699060
C1 C6 1.406507
C1 C2 1.401939
C2 C3 1.368312
C2 H7 1.082089
C3 H8 1.084660
C3 C4 1.427078
C4 C11 1.382000
C4 C5 1.427052
C5 C6 1.366151
C5 H9 1.082288
C6 H10 1.082206
C11 H12 1.089286
C11 C26 1.470617
H13 C26 1.094870
H14 C26 1.089032
C15 C26 1.525382
C15 C17 1.391704
C15 C16 1.392001
C16 H19 1.086097
C16 C18 1.388432
C17 H21 1.085144
C17 C20 1.387430
C18 C22 1.389878
C18 H23 1.083735
C20 C22 1.389337
C20 H24 1.083690
C22 H25 1.083743

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -1001.02705467322721 Eh
Nuclear Repulsion 934.45093138168193 Eh
Electronic Energy -1935.47799148873287 Eh
One Electron Energy -3201.86467180509635 Eh
Two Electron Energy 1266.38668031636348 Eh
Potential Energy -1998.72661309932028 Eh
Kinetic Energy 997.69955842609306 Eh
Virial Ratio 2.00333516860766

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.769515765 -1.827756835 0.941758930
y 22.493644405 -22.921313359 -0.427668954
z -0.026243243 0.144326570 0.118083327
μ [Debye] 2.646101190

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1001.02705467 Eh
Dispersion correction -0.06641992 Eh
Final Single Point Energy -1001.09416973 Eh
Nuclear Repulsion 934.45093138 Eh

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