GENERAL INFO

Title: mcpb_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377752
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 1.735916
O2 C6 1.418964
O2 C8 1.347691
O3 C14 1.331382
O3 H28 0.969681
O4 C14 1.209215
C5 H17 1.091323
C5 C6 1.515140
C5 H16 1.090916
C5 C7 1.530351
C6 H19 1.095734
C6 H18 1.094644
C7 H20 1.093622
C7 H21 1.088006
C7 C14 1.500793
C8 C9 1.403211
C8 C10 1.389446
C9 C12 1.497573
C9 C11 1.386245
C10 C13 1.389559
C10 H22 1.081564
C11 H23 1.082482
C11 C15 1.388630
C12 H25 1.090942
C12 H24 1.088607
C12 H26 1.091670
C13 H27 1.081183
C13 C15 1.380338

Solvation input

CPCM Dielectric -0.02879170Eh

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 -1112.98314587 Eh
Nuclear Repulsion 1082.35643445 Eh
Electronic Energy -2195.33958031 Eh
One Electron Energy -3674.04644173 Eh
Two Electron Energy 1478.70686141 Eh
Potential Energy -2222.46926173 Eh
Kinetic Energy 1109.48611586 Eh
Virial Ratio 2.00315194
Dispersion correction -0.012536828 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.01566 -20.03184 1.98383
y -2.00542 0.55469 -1.45073
z 3.74325 -3.88653 -0.14328
μ [Debye] 6.25753

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98314587 Eh
Final Single Point Energy -1112.99568269
CPCM Dielectric -0.0287917 Eh
Nuclear Repulsion 1082.35643445 Eh
Dispersion correction -0.012536828 Eh

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