GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF86_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498989
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 1.041296
O1 H19 1.001403
O1 H3 1.039844
H4 O15 0.959403
H5 O13 0.960307
H6 O17 0.959368
O7 H8 0.960499
O7 H11 0.960370
O9 H10 0.986220
O9 H12 0.960617
O13 H14 0.984849
O15 H16 0.959437
O17 H18 0.958967

Total SCF energy

Value Units
Total Energy -458.05314713 Eh
Nuclear Repulsion 268.74902557 Eh
Electronic Energy -726.80217269 Eh
One Electron Energy -1156.74850453 Eh
Two Electron Energy 429.94633183 Eh
Potential Energy -913.36949139 Eh
Kinetic Energy 455.31634427 Eh
Virial Ratio 2.00601077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.21865 0.25349 0.47214
y 0.46175 -0.09494 0.36680
z 0.31213 -0.07308 0.23905
μ [Debye] 1.63667

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05314713 Eh
Dispersion correction -0.00452216 Eh
Final Single Point Energy -458.01920449 Eh
Nuclear Repulsion 268.74902557 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 1.041597
O1 H19 1.001528
O1 H3 1.039927
H4 O15 0.959895
H5 O13 0.960353
H6 O17 0.959333
O7 H8 0.960821
O7 H11 0.960850
O9 H10 0.986278
O9 H12 0.960588
O13 H14 0.985023
O15 H16 0.959508
O17 H18 0.959211

Total SCF energy

Value Units
Total Energy -458.05316556 Eh
Nuclear Repulsion 268.84237178 Eh
Electronic Energy -726.89553734 Eh
One Electron Energy -1156.93951476 Eh
Two Electron Energy 430.04397743 Eh
Potential Energy -913.36713734 Eh
Kinetic Energy 455.31397178 Eh
Virial Ratio 2.00601605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.22172 0.25234 0.47406
y 0.46000 -0.09328 0.36671
z 0.30408 -0.07140 0.23268
μ [Debye] 1.63418

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05316556 Eh
Dispersion correction -0.00452439 Eh
Final Single Point Energy -458.01920654 Eh
Nuclear Repulsion 268.84237178 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 1.041597
O1 H19 1.001528
O1 H3 1.039927
H4 O15 0.959895
H5 O13 0.960353
H6 O17 0.959333
O7 H8 0.960821
O7 H11 0.960850
O9 H10 0.986278
O9 H12 0.960588
O13 H14 0.985023
O15 H16 0.959508
O17 H18 0.959211

Total SCF energy

Value Units
Total Energy -458.05316294 Eh
Nuclear Repulsion 268.84237178 Eh
Electronic Energy -726.89553471 Eh
One Electron Energy -1156.93935235 Eh
Two Electron Energy 430.04381764 Eh
Potential Energy -913.36696614 Eh
Kinetic Energy 455.31380320 Eh
Virial Ratio 2.00601642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.22172 0.25234 0.47406
y 0.46000 -0.09328 0.36672
z 0.30408 -0.07141 0.23267
μ [Debye] 1.63417

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05316294 Eh
Dispersion correction -0.00452439 Eh
Final Single Point Energy -458.01920392 Eh
Nuclear Repulsion 268.84237178 Eh

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