GENERAL INFO

Title: mcpa_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377812
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9ClO3
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 C10 1.735330
O2 C6 1.352288
O2 C12 1.404383
O3 C13 1.318159
O3 H22 0.970516
O4 C13 1.207919
C5 C6 1.402984
C5 C7 1.385726
C5 C9 1.497705
C6 C8 1.388530
C7 H14 1.082453
C7 C10 1.388661
C8 C11 1.390075
C8 H15 1.081377
C9 H18 1.088524
C9 H16 1.090782
C9 H17 1.091189
C10 C11 1.379626
C11 H19 1.081138
C12 C13 1.505752
C12 H21 1.095073
C12 H20 1.096656

Solvation input

CPCM Dielectric -0.02877877Eh

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 -1034.34242417 Eh
Nuclear Repulsion 842.35867788 Eh
Electronic Energy -1876.70110205 Eh
One Electron Energy -3089.52930158 Eh
Two Electron Energy 1212.82819953 Eh
Potential Energy -2065.60242738 Eh
Kinetic Energy 1031.26000321 Eh
Virial Ratio 2.00298899
Dispersion correction -0.007953874 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.63747 9.93843 -0.69904
y 4.23458 -3.82222 0.41236
z -2.03698 1.73248 -0.30450
μ [Debye] 2.20334

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.34242417 Eh
Final Single Point Energy -1034.35037805
CPCM Dielectric -0.02877877 Eh
Nuclear Repulsion 842.35867788 Eh
Dispersion correction -0.007953874 Eh

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