GENERAL INFO

Title: 24-DB_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377992
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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 C11 1.725211
Cl2 C15 1.730675
O3 C7 1.429705
O3 C9 1.347953
O4 C10 1.329449
O4 H25 0.968773
O5 C10 1.209222
C6 C8 1.523579
C6 H16 1.090998
C6 H17 1.091921
C6 C7 1.519567
C7 H18 1.089895
C7 H19 1.089144
C8 H21 1.094999
C8 C10 1.501087
C8 H20 1.090457
C9 C12 1.391671
C9 C11 1.396441
C11 C13 1.383467
C12 C14 1.384956
C12 H22 1.081070
C13 C15 1.384622
C13 H23 1.081111
C14 C15 1.383753
C14 H24 1.080906

Solvation input

CPCM Dielectric -0.02543722Eh

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 -1533.26768800 Eh
Nuclear Repulsion 1250.42291285 Eh
Electronic Energy -2783.69060085 Eh
One Electron Energy -4592.08369349 Eh
Two Electron Energy 1808.39309264 Eh
Potential Energy -3062.61855228 Eh
Kinetic Energy 1529.35086428 Eh
Virial Ratio 2.00256110
Dispersion correction -0.014198501 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.03586 -17.25074 0.78512
y -9.24850 8.96849 -0.28001
z 1.84563 -1.48117 0.36446
μ [Debye] 2.31240

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.267688 Eh
Final Single Point Energy -1533.2818865
CPCM Dielectric -0.02543722 Eh
Nuclear Repulsion 1250.42291285 Eh
Dispersion correction -0.014198501 Eh

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