GENERAL INFO

Title: E042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200310
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H7BrO2
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 1.486937
C1 O3 1.339484
C1 O2 1.210912
O3 C4 1.423884
C4 H5 1.098112
C4 H6 1.098101
C4 H7 1.093902
C8 C10 1.400479
C8 C9 1.400457
C9 C11 1.390881
C9 H14 1.091394
C10 C12 1.392166
C10 H15 1.090444
C11 Br18 1.898299
C11 C13 1.396468
C12 C13 1.394342
C12 H16 1.092111
C13 H17 1.091621

Solvation input

CPCM Dielectric -0.00841969Eh

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 -3033.57212252 Eh
Nuclear Repulsion 802.95349856 Eh
Electronic Energy -3836.52562107 Eh
One Electron Energy -5802.32188802 Eh
Two Electron Energy 1965.79626695 Eh
Potential Energy -6062.65061034 Eh
Kinetic Energy 3029.07848783 Eh
Virial Ratio 2.00148350

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.75544 -39.88049 0.87495
y 9.62925 -8.22210 1.40715
z 0.00020 -0.00090 -0.00069
μ [Debye] 4.21173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3033.57212252 Eh
Final Single Point Energy -3033.57212252
CPCM Dielectric -0.00841969 Eh
Nuclear Repulsion 802.95349856 Eh

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