GENERAL INFO

Title: mcpb_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377764
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 1.735932
O2 C6 1.424810
O2 C8 1.352445
O3 C14 1.329771
O3 H28 0.969592
O4 C14 1.209463
C5 H16 1.091686
C5 C7 1.521239
C5 H17 1.091900
C5 C6 1.518661
C6 H18 1.090178
C6 H19 1.089897
C7 C14 1.500521
C7 H20 1.091756
C7 H21 1.095203
C8 C10 1.390213
C8 C9 1.404187
C9 C11 1.386836
C9 C12 1.497723
C10 C13 1.388532
C10 H22 1.080478
C11 H23 1.082457
C11 C15 1.387560
C12 H25 1.091102
C12 H26 1.091048
C12 H24 1.088684
C13 C15 1.380059
C13 H27 1.081173

Solvation input

CPCM Dielectric -0.02665681Eh

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 -1112.98143496 Eh
Nuclear Repulsion 1111.51347692 Eh
Electronic Energy -2224.49491187 Eh
One Electron Energy -3732.12531479 Eh
Two Electron Energy 1507.63040292 Eh
Potential Energy -2222.46337891 Eh
Kinetic Energy 1109.48194395 Eh
Virial Ratio 2.00315417
Dispersion correction -0.013764578 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.71768 -16.65358 1.06410
y -4.76988 3.99736 -0.77252
z 9.71684 -9.51843 0.19841
μ [Debye] 3.38017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98143496 Eh
Final Single Point Energy -1112.99519954
CPCM Dielectric -0.02665681 Eh
Nuclear Repulsion 1111.51347692 Eh
Dispersion correction -0.013764578 Eh

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