GENERAL INFO

Title: E041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200311
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 1.486863
C1 O3 1.339499
C1 O2 1.210913
O3 C4 1.423878
C4 H5 1.098174
C4 H6 1.098158
C4 H7 1.093927
C8 C10 1.400756
C8 C9 1.400018
C9 C11 1.390062
C9 H14 1.090956
C10 C12 1.392423
C10 H15 1.090383
C11 Cl18 1.744384
C11 C13 1.395597
C12 C13 1.393883
C12 H16 1.092019
C13 H17 1.091149

Solvation input

CPCM Dielectric -0.00879233Eh

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 -919.75115267 Eh
Nuclear Repulsion 642.85146977 Eh
Electronic Energy -1562.60262243 Eh
One Electron Energy -2535.33142596 Eh
Two Electron Energy 972.72880353 Eh
Potential Energy -1837.30995947 Eh
Kinetic Energy 917.55880680 Eh
Virial Ratio 2.00238932

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.47006 -13.78397 0.68609
y 5.84503 -4.36746 1.47757
z 0.00056 -0.00091 -0.00036
μ [Debye] 4.14082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -919.75115267 Eh
Final Single Point Energy -919.75115267
CPCM Dielectric -0.00879233 Eh
Nuclear Repulsion 642.85146977 Eh

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