GENERAL INFO

Title: SP_constrB2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484661
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H12Cl
Calculation type: Single point
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

Total SCF energy

Value Units
Total Energy -1001.04890491393803 Eh
Nuclear Repulsion 938.66169950876304 Eh
Electronic Energy -1939.71060463120943 Eh
One Electron Energy -3210.23974767724985 Eh
Two Electron Energy 1270.52914304604042 Eh
Potential Energy -1998.91574276679603 Eh
Kinetic Energy 997.86683785285800 Eh
Virial Ratio 2.00318886943665

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.769515765 -1.824932324 0.944583442
y 22.493644405 -22.910483647 -0.416839242
z -0.026243243 0.139011703 0.112768460
μ [Debye] 2.639935383

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1001.04890491 Eh
Dispersion correction -0.06641992 Eh
Final Single Point Energy -1001.11532483 Eh
Nuclear Repulsion 938.66169951 Eh

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