GENERAL INFO

Title: E045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200307
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H7ClO2
Calculation type: Single point
Method: DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C8 1.483399
C1 O3 1.341242
C1 O2 1.211617
O3 C4 1.423390
C4 H5 1.098155
C4 H6 1.098150
C4 H7 1.093909
C8 C10 1.401517
C8 C9 1.400903
C9 C11 1.389231
C9 H14 1.091936
C10 C12 1.390528
C10 H15 1.090870
C11 C13 1.395763
C11 H16 1.090684
C12 C13 1.395709
C12 H17 1.090879
C13 Cl18 1.741378

Solvation input

CPCM Dielectric -0.00844435Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000
Cl 2.3800

Total SCF energy

Value Units
Total Energy -919.75181808 Eh
Nuclear Repulsion 637.92155124 Eh
Electronic Energy -1557.67336932 Eh
One Electron Energy -2525.38125487 Eh
Two Electron Energy 967.70788555 Eh
Potential Energy -1837.31260727 Eh
Kinetic Energy 917.56078918 Eh
Virial Ratio 2.00238788

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.79612 15.35515 -0.44096
y -1.52986 0.69600 -0.83386
z 0.00160 -0.00153 0.00007
μ [Debye] 2.39762

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -919.75181808 Eh
Final Single Point Energy -919.75181808
CPCM Dielectric -0.00844435 Eh
Nuclear Repulsion 637.92155124 Eh

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