GENERAL INFO

Title: mcpb_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377765
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 1.735905
O2 C6 1.424615
O2 C8 1.351663
O3 C14 1.329899
O3 H28 0.969628
O4 C14 1.209466
C5 H16 1.091688
C5 C7 1.521031
C5 H17 1.091895
C5 C6 1.518510
C6 H18 1.090204
C6 H19 1.089941
C7 C14 1.500520
C7 H20 1.091921
C7 H21 1.095154
C8 C10 1.390351
C8 C9 1.404499
C9 C11 1.386650
C9 C12 1.497719
C10 C13 1.388735
C10 H22 1.080483
C11 H23 1.082456
C11 C15 1.387634
C12 H26 1.091092
C12 H24 1.091057
C12 H25 1.088691
C13 C15 1.379965
C13 H27 1.081162

Solvation input

CPCM Dielectric -0.02664378Eh

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 -1112.98161407 Eh
Nuclear Repulsion 1108.44117976 Eh
Electronic Energy -2221.42279384 Eh
One Electron Energy -3725.97344937 Eh
Two Electron Energy 1504.55065553 Eh
Potential Energy -2222.46278688 Eh
Kinetic Energy 1109.48117281 Eh
Virial Ratio 2.00315503
Dispersion correction -0.013624322 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.71861 -16.64020 1.07841
y -4.51949 3.75867 -0.76082
z 9.77303 -9.57013 0.20290
μ [Debye] 3.39401

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98161407 Eh
Final Single Point Energy -1112.99523839
CPCM Dielectric -0.02664378 Eh
Nuclear Repulsion 1108.44117976 Eh
Dispersion correction -0.013624322 Eh

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