GENERAL INFO

Title: mcpb_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377759
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 1.736187
O2 C6 1.420602
O2 C8 1.348374
O3 H28 0.969509
O3 C14 1.330743
O4 C14 1.208661
C5 C6 1.515166
C5 H17 1.091590
C5 C7 1.519711
C5 H16 1.091536
C6 H19 1.096275
C6 H18 1.093435
C7 H20 1.093780
C7 H21 1.093316
C7 C14 1.501092
C8 C10 1.389888
C8 C9 1.404569
C9 C11 1.385710
C9 C12 1.497694
C10 C13 1.389924
C10 H22 1.081006
C11 H23 1.082390
C11 C15 1.388652
C12 H25 1.090901
C12 H24 1.088724
C12 H26 1.091116
C13 H27 1.081108
C13 C15 1.379611

Solvation input

CPCM Dielectric -0.02933718Eh

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 -1112.98611303 Eh
Nuclear Repulsion 1032.50682208 Eh
Electronic Energy -2145.49293511 Eh
One Electron Energy -3574.17734568 Eh
Two Electron Energy 1428.68441057 Eh
Potential Energy -2222.46581647 Eh
Kinetic Energy 1109.47970344 Eh
Virial Ratio 2.00316041
Dispersion correction -0.010699905 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.04926 -18.14929 1.89998
y 8.13821 -7.26574 0.87247
z 1.16730 -2.19130 -1.02400
μ [Debye] 5.91737

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98611303 Eh
Final Single Point Energy -1112.99681294
CPCM Dielectric -0.02933718 Eh
Nuclear Repulsion 1032.50682208 Eh
Dispersion correction -0.010699905 Eh

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