GENERAL INFO

Title: mcpb_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377761
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 1.735935
O2 C6 1.420692
O2 C8 1.351045
O3 C14 1.330383
O3 H28 0.969538
O4 C14 1.208751
C5 H17 1.091434
C5 H16 1.091703
C5 C7 1.520080
C5 C6 1.520632
C6 H19 1.089124
C6 H18 1.095144
C7 H21 1.094113
C7 H20 1.093091
C7 C14 1.501541
C8 C9 1.404150
C8 C10 1.390315
C9 C12 1.497760
C9 C11 1.386357
C10 C13 1.389365
C10 H22 1.081036
C11 C15 1.388072
C11 H23 1.082446
C12 H26 1.090929
C12 H25 1.088731
C12 H24 1.091203
C13 C15 1.379942
C13 H27 1.081154

Solvation input

CPCM Dielectric -0.02949541Eh

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 -1112.98374027 Eh
Nuclear Repulsion 1041.10513440 Eh
Electronic Energy -2154.08887467 Eh
One Electron Energy -3591.16429021 Eh
Two Electron Energy 1437.07541555 Eh
Potential Energy -2222.46074291 Eh
Kinetic Energy 1109.47700265 Eh
Virial Ratio 2.00316071
Dispersion correction -0.011282145 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.71087 -15.40774 1.30313
y 4.02127 -4.52979 -0.50853
z 0.01934 -1.20180 -1.18246
μ [Debye] 4.65569

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1112.98374027 Eh
Final Single Point Energy -1112.99502241
CPCM Dielectric -0.02949541 Eh
Nuclear Repulsion 1041.1051344 Eh
Dispersion correction -0.011282145 Eh

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