GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF92_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499001
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13O6
Calculation type: Single point
Method: DFT ( pbeh-3c )
Calculation type: Single point
Method: DFT ( pbeh-3c )
Calculation type: Single point
Method: DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 H2 1.000870
O1 H19 1.041603
O1 H3 1.041235
H4 O15 0.958992
H5 O13 0.960059
H6 O17 0.960599
O7 H8 0.985682
O7 H11 0.960814
O9 H12 0.959032
O9 H10 0.959495
O13 H14 0.986251
O15 H16 0.959269
O17 H18 0.959766

Total SCF energy

Value Units
Total Energy -458.05300639 Eh
Nuclear Repulsion 269.02562920 Eh
Electronic Energy -727.07863559 Eh
One Electron Energy -1157.30727310 Eh
Two Electron Energy 430.22863751 Eh
Potential Energy -913.37370038 Eh
Kinetic Energy 455.32069399 Eh
Virial Ratio 2.00600085

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.51223 0.03956 -0.47267
y -0.02799 0.25037 0.22238
z 0.37385 -0.04881 0.32504
μ [Debye] 1.56382

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05300639 Eh
Dispersion correction -0.00453726 Eh
Final Single Point Energy -458.01903752 Eh
Nuclear Repulsion 269.0256292 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 H2 1.001034
O1 H19 1.041802
O1 H3 1.041410
H4 O15 0.959475
H5 O13 0.960315
H6 O17 0.960681
O7 H8 0.985376
O7 H11 0.960426
O9 H12 0.959118
O9 H10 0.959430
O13 H14 0.986022
O15 H16 0.959300
O17 H18 0.960628

Total SCF energy

Value Units
Total Energy -458.05302011 Eh
Nuclear Repulsion 269.04390736 Eh
Electronic Energy -727.09692747 Eh
One Electron Energy -1157.34350998 Eh
Two Electron Energy 430.24658251 Eh
Potential Energy -913.37094798 Eh
Kinetic Energy 455.31792787 Eh
Virial Ratio 2.00600699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.51137 0.03870 -0.47267
y -0.02154 0.25143 0.22989
z 0.38030 -0.04997 0.33033
μ [Debye] 1.57794

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05302011 Eh
Dispersion correction -0.0045379 Eh
Final Single Point Energy -458.01903769 Eh
Nuclear Repulsion 269.04390736 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 H2 1.001034
O1 H19 1.041802
O1 H3 1.041410
H4 O15 0.959475
H5 O13 0.960315
H6 O17 0.960681
O7 H8 0.985376
O7 H11 0.960426
O9 H12 0.959118
O9 H10 0.959430
O13 H14 0.986022
O15 H16 0.959300
O17 H18 0.960628

Total SCF energy

Value Units
Total Energy -458.05303438 Eh
Nuclear Repulsion 269.04390736 Eh
Electronic Energy -727.09694174 Eh
One Electron Energy -1157.34438279 Eh
Two Electron Energy 430.24744105 Eh
Potential Energy -913.37186869 Eh
Kinetic Energy 455.31883431 Eh
Virial Ratio 2.00600502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.51137 0.03868 -0.47269
y -0.02154 0.25146 0.22992
z 0.38030 -0.04998 0.33032
μ [Debye] 1.57800

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05303438 Eh
Dispersion correction -0.0045379 Eh
Final Single Point Energy -458.01905196 Eh
Nuclear Repulsion 269.04390736 Eh

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