GENERAL INFO

Title: mcpb_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377766
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 1.735463
O2 C6 1.424054
O2 C8 1.350661
O3 H28 0.969321
O3 C14 1.330551
O4 C14 1.209011
C5 H16 1.091612
C5 C7 1.521306
C5 C6 1.518964
C5 H17 1.092114
C6 H18 1.090553
C6 H19 1.089924
C7 H20 1.092146
C7 H21 1.094725
C7 C14 1.501047
C8 C10 1.390273
C8 C9 1.404612
C9 C11 1.386342
C9 C12 1.498085
C10 C13 1.388985
C10 H22 1.080493
C11 H23 1.082565
C11 C15 1.387830
C12 H25 1.091110
C12 H26 1.091312
C12 H24 1.088580
C13 C15 1.380078
C13 H27 1.081219

Solvation input

CPCM Dielectric -0.02655453Eh

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 -1112.98200044 Eh
Nuclear Repulsion 1101.22107275 Eh
Electronic Energy -2214.20307319 Eh
One Electron Energy -3711.51110924 Eh
Two Electron Energy 1497.30803605 Eh
Potential Energy -2222.46012802 Eh
Kinetic Energy 1109.47812759 Eh
Virial Ratio 2.00315813
Dispersion correction -0.013311296 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.71553 -16.59422 1.12131
y -3.98102 3.23376 -0.74725
z 9.84363 -9.65979 0.18383
μ [Debye] 3.45677

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98200044 Eh
Final Single Point Energy -1112.99531173
CPCM Dielectric -0.02655453 Eh
Nuclear Repulsion 1101.22107275 Eh
Dispersion correction -0.013311296 Eh

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