GENERAL INFO

Title: mcpa_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377811
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 1.735262
O2 C6 1.352379
O2 C12 1.402883
O3 C13 1.325448
O3 H22 0.969790
O4 C13 1.202976
C5 C7 1.385692
C5 C9 1.497443
C5 C6 1.403130
C6 C8 1.388662
C7 H14 1.082288
C7 C10 1.388647
C8 H15 1.081240
C8 C11 1.389890
C9 H17 1.088459
C9 H18 1.090693
C9 H16 1.090802
C10 C11 1.379575
C11 H19 1.080975
C12 C13 1.505752
C12 H21 1.096166
C12 H20 1.096462

Solvation input

CPCM Dielectric -0.03069867Eh

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 -1034.34371376 Eh
Nuclear Repulsion 840.84671246 Eh
Electronic Energy -1875.19042622 Eh
One Electron Energy -3086.79672943 Eh
Two Electron Energy 1211.60630321 Eh
Potential Energy -2065.60501101 Eh
Kinetic Energy 1031.26129725 Eh
Virial Ratio 2.00298898
Dispersion correction -0.007878217 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.27965 10.00758 -1.27207
y 2.49383 -3.86263 -1.36881
z -0.96475 1.01097 0.04622
μ [Debye] 4.75115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.34371376 Eh
Final Single Point Energy -1034.35159198
CPCM Dielectric -0.03069867 Eh
Nuclear Repulsion 840.84671246 Eh
Dispersion correction -0.007878217 Eh

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