GENERAL INFO

Title: 24-DB_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377975
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 1.726170
Cl2 C15 1.729721
O3 C9 1.354039
O3 C7 1.433358
O4 C10 1.330984
O4 H25 0.969427
O5 C10 1.208891
C6 C8 1.521123
C6 C7 1.511854
C6 H16 1.091683
C6 H17 1.091368
C7 H19 1.094424
C7 H18 1.093811
C8 C10 1.501607
C8 H20 1.090599
C8 H21 1.094943
C9 C12 1.387753
C9 C11 1.393396
C11 C13 1.384921
C12 C14 1.385342
C12 H22 1.082272
C13 C15 1.385667
C13 H23 1.080998
C14 C15 1.385341
C14 H24 1.080903

Solvation input

CPCM Dielectric -0.02604904Eh

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 -1533.26990285 Eh
Nuclear Repulsion 1199.52495782 Eh
Electronic Energy -2732.79486067 Eh
One Electron Energy -4490.56384326 Eh
Two Electron Energy 1757.76898259 Eh
Potential Energy -3062.61966982 Eh
Kinetic Energy 1529.34976697 Eh
Virial Ratio 2.00256327
Dispersion correction -0.012033406 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.28503 -18.75391 0.53111
y -10.14667 9.57411 -0.57256
z -1.76274 1.18120 -0.58154
μ [Debye] 2.47496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.26990285 Eh
Final Single Point Energy -1533.28193626
CPCM Dielectric -0.02604904 Eh
Nuclear Repulsion 1199.52495782 Eh
Dispersion correction -0.012033406 Eh

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