GENERAL INFO

Title: mcpb_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377760
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H13ClO3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C15 1.735581
O2 C6 1.420985
O2 C8 1.351581
O3 H28 0.969538
O3 C14 1.330957
O4 C14 1.209377
C5 H16 1.092479
C5 H17 1.091420
C5 C6 1.517392
C5 C7 1.530855
C6 H19 1.090242
C6 H18 1.093699
C7 H21 1.089812
C7 C14 1.499868
C7 H20 1.092735
C8 C10 1.390426
C8 C9 1.403489
C9 C11 1.386844
C9 C12 1.497688
C10 H22 1.081052
C10 C13 1.388993
C11 H23 1.082504
C11 C15 1.387771
C12 H24 1.091007
C12 H25 1.088617
C12 H26 1.091592
C13 H27 1.081229
C13 C15 1.380197

Solvation input

CPCM Dielectric -0.02998617Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1112.98298314 Eh
Nuclear Repulsion 1062.19381789 Eh
Electronic Energy -2175.17680104 Eh
One Electron Energy -3633.06662569 Eh
Two Electron Energy 1457.88982465 Eh
Potential Energy -2222.46308735 Eh
Kinetic Energy 1109.48010421 Eh
Virial Ratio 2.00315723
Dispersion correction -0.011800106 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.99918 -16.59870 0.40048
y -5.14110 5.43005 0.28895
z 4.20177 -3.66773 0.53404
μ [Debye] 1.84883

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98298314 Eh
Final Single Point Energy -1112.99478325
CPCM Dielectric -0.02998617 Eh
Nuclear Repulsion 1062.19381789 Eh
Dispersion correction -0.011800106 Eh

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