GENERAL INFO

Title: chloroneb_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398386
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H8Cl2O2
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 1.725282
Cl2 C8 1.725286
O3 C5 1.339937
O3 C11 1.418278
O4 C6 1.359388
O4 C12 1.425781
C5 C9 1.389972
C5 C7 1.398887
C6 C8 1.387331
C6 C10 1.389116
C7 C10 1.379571
C8 C9 1.387347
C9 H13 1.081174
C10 H14 1.082446
C11 H16 1.092149
C11 H15 1.086779
C11 H17 1.092373
C12 H19 1.088020
C12 H20 1.092151
C12 H18 1.092046

Solvation input

CPCM Dielectric -0.01647046Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1380.55327189 Eh
Nuclear Repulsion 887.21990084 Eh
Electronic Energy -2267.77317273 Eh
One Electron Energy -3660.28329933 Eh
Two Electron Energy 1392.51012660 Eh
Potential Energy -2757.85768100 Eh
Kinetic Energy 1377.30440911 Eh
Virial Ratio 2.00235886
Dispersion correction -0.007745088 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.60696 1.60457 -0.00239
y 2.96222 -2.16913 0.79309
z -4.28486 3.45959 -0.82527
μ [Debye] 2.90930

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1380.55327189 Eh
Final Single Point Energy -1380.56101698
CPCM Dielectric -0.01647046 Eh
Nuclear Repulsion 887.21990084 Eh
Dispersion correction -0.007745088 Eh

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