GENERAL INFO

Title: 24-D_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378038
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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 C7 1.724368
Cl2 C12 1.730510
O3 C6 1.346414
O3 C11 1.403880
O4 C13 1.323377
O4 H19 0.970004
O5 C13 1.203645
C6 C7 1.396878
C6 C8 1.389879
C7 C9 1.382152
C8 C10 1.386878
C8 H14 1.081091
C9 C12 1.385885
C9 H17 1.080953
C10 C12 1.382285
C10 H18 1.080740
C11 C13 1.511238
C11 H15 1.094454
C11 H16 1.091777

Solvation input

CPCM Dielectric -0.03093972Eh

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 -1454.63080125 Eh
Nuclear Repulsion 957.78321069 Eh
Electronic Energy -2412.41401194 Eh
One Electron Energy -3903.10260506 Eh
Two Electron Energy 1490.68859311 Eh
Potential Energy -2905.75666660 Eh
Kinetic Energy 1451.12586535 Eh
Virial Ratio 2.00241532
Dispersion correction -0.007807791 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.04277 10.43059 -1.61219
y 5.92518 -4.88319 1.04198
z -5.76850 4.21859 -1.54992
μ [Debye] 6.27114

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.63080125 Eh
Final Single Point Energy -1454.63860904
CPCM Dielectric -0.03093972 Eh
Nuclear Repulsion 957.78321069 Eh
Dispersion correction -0.007807791 Eh

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