GENERAL INFO

Title: mcpb_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377762
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 1.736676
O2 C6 1.422843
O2 C8 1.349994
O3 H28 0.969379
O3 C14 1.332623
O4 C14 1.208768
C5 C6 1.517395
C5 H17 1.091508
C5 H16 1.091303
C5 C7 1.522858
C6 H18 1.090466
C6 H19 1.093641
C7 H20 1.094385
C7 H21 1.090864
C7 C14 1.501964
C8 C9 1.403159
C8 C10 1.389181
C9 C11 1.386409
C9 C12 1.498273
C10 H22 1.081052
C10 C13 1.389190
C11 H23 1.082592
C11 C15 1.387811
C12 H25 1.089213
C12 H26 1.092351
C12 H24 1.091526
C13 C15 1.380121
C13 H27 1.081251

Solvation input

CPCM Dielectric -0.03103758Eh

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 -1112.98361430 Eh
Nuclear Repulsion 1117.87804455 Eh
Electronic Energy -2230.86165885 Eh
One Electron Energy -3745.53313989 Eh
Two Electron Energy 1514.67148104 Eh
Potential Energy -2222.46572826 Eh
Kinetic Energy 1109.48211396 Eh
Virial Ratio 2.00315598
Dispersion correction -0.013644563 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.99277 -18.73785 2.25492
y -1.31377 0.93553 -0.37824
z 5.51354 -4.81401 0.69952
μ [Debye] 6.07753

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.9836143 Eh
Final Single Point Energy -1112.99725887
CPCM Dielectric -0.03103758 Eh
Nuclear Repulsion 1117.87804455 Eh
Dispersion correction -0.013644563 Eh

Report data Creative Commons License
This HTML file Creative Commons License