GENERAL INFO

Title: 24-DB_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377988
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 1.725496
Cl2 C15 1.730831
O3 C9 1.342254
O3 C7 1.424678
O4 C10 1.331298
O4 H25 0.969546
O5 C10 1.209169
C6 C8 1.530654
C6 C7 1.516833
C6 H17 1.092438
C6 H16 1.091538
C7 H19 1.093295
C7 H18 1.089630
C8 C10 1.500427
C8 H21 1.093449
C8 H20 1.089976
C9 C12 1.391688
C9 C11 1.397780
C11 C13 1.382561
C12 C14 1.386436
C12 H22 1.080979
C13 C15 1.385717
C13 H23 1.081157
C14 C15 1.382996
C14 H24 1.080999

Solvation input

CPCM Dielectric -0.03030008Eh

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 -1533.27051347 Eh
Nuclear Repulsion 1173.12386018 Eh
Electronic Energy -2706.39437365 Eh
One Electron Energy -4437.01463096 Eh
Two Electron Energy 1730.62025731 Eh
Potential Energy -3062.61255917 Eh
Kinetic Energy 1529.34204570 Eh
Virial Ratio 2.00256873
Dispersion correction -0.011210615 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.85554 -19.56590 0.28964
y -6.10950 5.54352 -0.56597
z -6.10565 4.58299 -1.52266
μ [Debye] 4.19412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.27051347 Eh
Final Single Point Energy -1533.28172408
CPCM Dielectric -0.03030008 Eh
Nuclear Repulsion 1173.12386018 Eh
Dispersion correction -0.011210615 Eh

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