GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF69_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498967
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 0.991240
O1 H3 0.992280
O1 H19 1.192195
H4 O15 0.960167
H5 O13 0.960012
H6 O17 0.959801
O7 H11 0.991317
O7 H8 0.992479
O7 H19 1.192837
O9 H10 0.960014
O9 H12 0.958448
O13 H14 0.960445
O15 H16 0.960684
O17 H18 0.961240

Total SCF energy

Value Units
Total Energy -458.05185886 Eh
Nuclear Repulsion 279.00042650 Eh
Electronic Energy -737.05228536 Eh
One Electron Energy -1177.23917281 Eh
Two Electron Energy 440.18688745 Eh
Potential Energy -913.38167191 Eh
Kinetic Energy 455.32981305 Eh
Virial Ratio 2.00597818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.11971 -0.01258 -0.13229
y 0.16297 0.01738 0.18035
z 0.01293 -0.00118 0.01175
μ [Debye] 0.56929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05185886 Eh
Dispersion correction -0.00472465 Eh
Final Single Point Energy -458.01835964 Eh
Nuclear Repulsion 279.0004265 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 H19 1.192965
O1 H2 0.991215
O1 H3 0.992122
H4 O15 0.960326
H5 O13 0.960316
H6 O17 0.960055
O7 H19 1.193520
O7 H11 0.991308
O7 H8 0.992338
O9 H10 0.959926
O9 H12 0.959988
O13 H14 0.960333
O15 H16 0.960435
O17 H18 0.960342

Total SCF energy

Value Units
Total Energy -458.05187390 Eh
Nuclear Repulsion 279.01037441 Eh
Electronic Energy -737.06224831 Eh
One Electron Energy -1177.25983793 Eh
Two Electron Energy 440.19758963 Eh
Potential Energy -913.38042630 Eh
Kinetic Energy 455.32855240 Eh
Virial Ratio 2.00598100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.12444 -0.01130 -0.13574
y 0.16972 0.01650 0.18621
z 0.00736 -0.00015 0.00721
μ [Debye] 0.58601

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.0518739 Eh
Dispersion correction -0.00472509 Eh
Final Single Point Energy -458.01836329 Eh
Nuclear Repulsion 279.01037441 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 H19 1.192965
O1 H2 0.991215
O1 H3 0.992122
H4 O15 0.960326
H5 O13 0.960316
H6 O17 0.960055
O7 H19 1.193520
O7 H11 0.991308
O7 H8 0.992338
O9 H10 0.959926
O9 H12 0.959988
O13 H14 0.960333
O15 H16 0.960435
O17 H18 0.960342

Total SCF energy

Value Units
Total Energy -458.05186391 Eh
Nuclear Repulsion 279.01037441 Eh
Electronic Energy -737.06223832 Eh
One Electron Energy -1177.25925051 Eh
Two Electron Energy 440.19701219 Eh
Potential Energy -913.37980342 Eh
Kinetic Energy 455.32793950 Eh
Virial Ratio 2.00598234

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.12444 -0.01125 -0.13569
y 0.16972 0.01642 0.18614
z 0.00736 -0.00012 0.00724
μ [Debye] 0.58577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05186391 Eh
Dispersion correction -0.00472509 Eh
Final Single Point Energy -458.0183533 Eh
Nuclear Repulsion 279.01037441 Eh

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