GENERAL INFO

Title: mcpa_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377814
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 1.734641
O2 C12 1.403213
O2 C6 1.356927
O3 C13 1.319532
O3 H22 0.970484
O4 C13 1.207203
C5 C7 1.386456
C5 C9 1.497666
C5 C6 1.401708
C6 C8 1.388351
C7 H14 1.082428
C7 C10 1.388175
C8 C11 1.389513
C8 H15 1.081619
C9 H17 1.091087
C9 H18 1.088561
C9 H16 1.090893
C10 C11 1.379762
C11 H19 1.081065
C12 H20 1.093517
C12 H21 1.092546
C12 C13 1.512812

Solvation input

CPCM Dielectric -0.02755468Eh

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 -1034.34262360 Eh
Nuclear Repulsion 864.63074793 Eh
Electronic Energy -1898.97337153 Eh
One Electron Energy -3134.19076048 Eh
Two Electron Energy 1235.21738895 Eh
Potential Energy -2065.60318456 Eh
Kinetic Energy 1031.26056096 Eh
Virial Ratio 2.00298864
Dispersion correction -0.008698452 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.07854 9.36830 -0.71025
y 8.18799 -7.48769 0.70031
z 0.70186 -0.92594 -0.22408
μ [Debye] 2.59848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.3426236 Eh
Final Single Point Energy -1034.35132205
CPCM Dielectric -0.02755468 Eh
Nuclear Repulsion 864.63074793 Eh
Dispersion correction -0.008698452 Eh

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