GENERAL INFO

Title: E037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200315
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H7BrO2
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 1.490050
C1 O3 1.343745
C1 O2 1.208029
O3 C4 1.423395
C4 H6 1.098281
C4 H5 1.098084
C4 H7 1.093951
C8 C9 1.408303
C8 C10 1.405648
C9 Br18 1.898109
C9 C11 1.396662
C10 C12 1.389118
C10 H14 1.090711
C11 C13 1.391964
C11 H15 1.091426
C12 C13 1.393545
C12 H16 1.091713
C13 H17 1.092323

Solvation input

CPCM Dielectric -0.00952437Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000
Br 3.0600

Total SCF energy

Value Units
Total Energy -3033.56437682 Eh
Nuclear Repulsion 850.46561584 Eh
Electronic Energy -3884.02999267 Eh
One Electron Energy -5897.87415767 Eh
Two Electron Energy 2013.84416500 Eh
Potential Energy -6062.63519461 Eh
Kinetic Energy 3029.07081779 Eh
Virial Ratio 2.00148348

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.41117 20.97397 -0.43721
y 21.96235 -20.35652 1.60583
z 0.25750 -0.55644 -0.29894
μ [Debye] 4.29798

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3033.56437682 Eh
CPCM Dielectric -0.00952437 Eh
Nuclear Repulsion 850.46561584 Eh

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