GENERAL INFO

Title: E036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200316
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H7ClO2
Calculation type: Single point
Method: RKS

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 1.489379
C1 O3 1.344502
C1 O2 1.207856
O3 C4 1.422915
C4 H6 1.098299
C4 H5 1.098086
C4 H7 1.093974
C8 C9 1.408095
C8 C10 1.405449
C9 Cl18 1.740794
C9 C11 1.395711
C10 C12 1.389089
C10 H14 1.090522
C11 C13 1.391264
C11 H15 1.090850
C12 C13 1.394053
C12 H16 1.091643
C13 H17 1.092212

Solvation input

CPCM Dielectric -0.01010223Eh

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 -919.74385563 Eh
Nuclear Repulsion 665.69104251 Eh
Electronic Energy -1585.43489814 Eh
One Electron Energy -2581.35041618 Eh
Two Electron Energy 995.91551804 Eh
Potential Energy -1837.29939147 Eh
Kinetic Energy 917.55553584 Eh
Virial Ratio 2.00238495

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.86899 -5.12443 -0.25544
y -10.89852 9.24962 -1.64890
z -0.21986 -0.02983 -0.24970
μ [Debye] 4.28839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -919.74385563 Eh
CPCM Dielectric -0.01010223 Eh
Nuclear Repulsion 665.69104251 Eh

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