GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF81_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498979
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 1.042443
O1 H3 1.038789
O1 H19 1.001965
H4 O15 0.958997
H5 O13 0.959482
H6 O17 0.960715
O7 H8 0.959988
O7 H11 0.985865
O9 H10 0.960550
O9 H12 0.986935
O13 H14 0.960473
O15 H16 0.959807
O17 H18 0.960477

Total SCF energy

Value Units
Total Energy -458.05312969 Eh
Nuclear Repulsion 270.11735263 Eh
Electronic Energy -728.17048233 Eh
One Electron Energy -1159.48334896 Eh
Two Electron Energy 431.31286664 Eh
Potential Energy -913.37403348 Eh
Kinetic Energy 455.32090379 Eh
Virial Ratio 2.00600066

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.12535 -0.10251 0.02283
y -0.12206 0.22285 0.10079
z -0.37488 -0.13612 -0.51100
μ [Debye] 1.32515

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05312969 Eh
Dispersion correction -0.00455278 Eh
Final Single Point Energy -458.01913973 Eh
Nuclear Repulsion 270.11735263 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 1.042678
O1 H3 1.039015
O1 H19 1.001920
H4 O15 0.959406
H5 O13 0.959774
H6 O17 0.960752
O7 H8 0.959888
O7 H11 0.985840
O9 H10 0.960502
O9 H12 0.986934
O13 H14 0.959635
O15 H16 0.959661
O17 H18 0.960777

Total SCF energy

Value Units
Total Energy -458.05313195 Eh
Nuclear Repulsion 270.09185858 Eh
Electronic Energy -728.14499053 Eh
One Electron Energy -1159.43424728 Eh
Two Electron Energy 431.28925675 Eh
Potential Energy -913.37318956 Eh
Kinetic Energy 455.32005761 Eh
Virial Ratio 2.00600253

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.12277 -0.10125 0.02152
y -0.12598 0.22291 0.09693
z -0.37521 -0.13568 -0.51089
μ [Debye] 1.32288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05313195 Eh
Dispersion correction -0.00455178 Eh
Final Single Point Energy -458.01914459 Eh
Nuclear Repulsion 270.09185858 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 1.042678
O1 H3 1.039015
O1 H19 1.001920
H4 O15 0.959406
H5 O13 0.959774
H6 O17 0.960752
O7 H8 0.959888
O7 H11 0.985840
O9 H10 0.960502
O9 H12 0.986934
O13 H14 0.959635
O15 H16 0.959661
O17 H18 0.960777

Total SCF energy

Value Units
Total Energy -458.05313192 Eh
Nuclear Repulsion 270.09185858 Eh
Electronic Energy -728.14499050 Eh
One Electron Energy -1159.43421925 Eh
Two Electron Energy 431.28922875 Eh
Potential Energy -913.37317823 Eh
Kinetic Energy 455.32004630 Eh
Virial Ratio 2.00600256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.12277 -0.10123 0.02154
y -0.12598 0.22291 0.09693
z -0.37521 -0.13569 -0.51089
μ [Debye] 1.32289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05313192 Eh
Dispersion correction -0.00455178 Eh
Final Single Point Energy -458.01914457 Eh
Nuclear Repulsion 270.09185858 Eh

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