GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF91_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498999
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 H3 1.042804
O1 H19 1.001215
O1 H2 1.039764
H4 O15 0.960401
H5 O13 0.960430
H6 O17 0.960514
O7 H11 0.986545
O7 H8 0.960828
O9 H12 0.960385
O9 H10 0.986135
O13 H14 0.960232
O15 H16 0.960075
O17 H18 0.960841

Total SCF energy

Value Units
Total Energy -458.05313706 Eh
Nuclear Repulsion 270.14457947 Eh
Electronic Energy -728.19771653 Eh
One Electron Energy -1159.55307760 Eh
Two Electron Energy 431.35536107 Eh
Potential Energy -913.36695659 Eh
Kinetic Energy 455.31381953 Eh
Virial Ratio 2.00601633

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.13535 -0.07120 -0.20655
y 0.00977 0.25325 0.26303
z 0.42162 0.01932 0.44095
μ [Debye] 1.40670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05313706 Eh
Dispersion correction -0.00455381 Eh
Final Single Point Energy -458.01915597 Eh
Nuclear Repulsion 270.14457947 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 H3 1.042869
O1 H19 1.001241
O1 H2 1.039865
H4 O15 0.959472
H5 O13 0.959672
H6 O17 0.960729
O7 H11 0.986186
O7 H8 0.960413
O9 H12 0.960029
O9 H10 0.985956
O13 H14 0.959771
O15 H16 0.959612
O17 H18 0.960655

Total SCF energy

Value Units
Total Energy -458.05312998 Eh
Nuclear Repulsion 270.15383284 Eh
Electronic Energy -728.20696282 Eh
One Electron Energy -1159.56881175 Eh
Two Electron Energy 431.36184893 Eh
Potential Energy -913.37478769 Eh
Kinetic Energy 455.32165771 Eh
Virial Ratio 2.00599899

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.13463 -0.07144 -0.20607
y 0.00697 0.25331 0.26029
z 0.42314 0.01948 0.44261
μ [Debye] 1.40633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05312998 Eh
Dispersion correction -0.00455329 Eh
Final Single Point Energy -458.01915604 Eh
Nuclear Repulsion 270.15383284 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 H3 1.042869
O1 H19 1.001241
O1 H2 1.039865
H4 O15 0.959472
H5 O13 0.959672
H6 O17 0.960729
O7 H11 0.986186
O7 H8 0.960413
O9 H12 0.960029
O9 H10 0.985956
O13 H14 0.959771
O15 H16 0.959612
O17 H18 0.960655

Total SCF energy

Value Units
Total Energy -458.05311590 Eh
Nuclear Repulsion 270.15383284 Eh
Electronic Energy -728.20694874 Eh
One Electron Energy -1159.56795008 Eh
Two Electron Energy 431.36100134 Eh
Potential Energy -913.37387987 Eh
Kinetic Energy 455.32076397 Eh
Virial Ratio 2.00600094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.13463 -0.07144 -0.20607
y 0.00697 0.25332 0.26029
z 0.42314 0.01946 0.44260
μ [Debye] 1.40631

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.0531159 Eh
Dispersion correction -0.00455329 Eh
Final Single Point Energy -458.01914196 Eh
Nuclear Repulsion 270.15383284 Eh

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