GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF110_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497475
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
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 0.959981
O1 H3 0.959807
H4 O9 1.014883
H5 O13 0.982566
H6 O17 0.971787
O7 H8 0.975905
O7 H11 0.959908
O9 H12 1.024186
O9 H10 1.048789
O13 H14 0.960184
O15 H28 0.961003
O15 H16 1.000387
O17 H18 0.961423
O19 H21 0.959800
O19 H20 0.991702
O22 H24 0.966548
O22 H23 0.959035
O25 H26 0.987334
O25 H27 0.992445

Total SCF energy

Value Units
Total Energy -686.93115827 Eh
Nuclear Repulsion 610.84549234 Eh
Electronic Energy -1297.77665061 Eh
One Electron Energy -2151.20121035 Eh
Two Electron Energy 853.42455974 Eh
Potential Energy -1369.64910622 Eh
Kinetic Energy 682.71794794 Eh
Virial Ratio 2.00617123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.75968 0.03163 -0.72805
y -0.71003 0.67749 -0.03254
z 0.10686 -0.07781 0.02905
μ [Debye] 1.85388

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93115827 Eh
Dispersion correction -0.01027357 Eh
Final Single Point Energy -686.86482022 Eh
Nuclear Repulsion 610.84549234 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 0.959926
O1 H3 0.959720
H4 O9 1.014538
H5 O13 0.982553
H6 O17 0.972033
O7 H8 0.975920
O7 H11 0.960163
O9 H12 1.023910
O9 H10 1.048916
O13 H14 0.960244
O15 H28 0.960932
O15 H16 1.000547
O17 H18 0.961456
O19 H21 0.959848
O19 H20 0.992034
O22 H24 0.966577
O22 H23 0.959271
O25 H26 0.987596
O25 H27 0.992436

Total SCF energy

Value Units
Total Energy -686.93111723 Eh
Nuclear Repulsion 610.74407027 Eh
Electronic Energy -1297.67518750 Eh
One Electron Energy -2151.00810097 Eh
Two Electron Energy 853.33291347 Eh
Potential Energy -1369.64643085 Eh
Kinetic Energy 682.71531362 Eh
Virial Ratio 2.00617505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.76823 0.03140 -0.73683
y -0.71193 0.67758 -0.03436
z 0.10147 -0.07599 0.02548
μ [Debye] 1.87603

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93111723 Eh
Dispersion correction -0.01026868 Eh
Final Single Point Energy -686.86482187 Eh
Nuclear Repulsion 610.74407027 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 0.959926
O1 H3 0.959720
H4 O9 1.014538
H5 O13 0.982553
H6 O17 0.972033
O7 H8 0.975920
O7 H11 0.960163
O9 H12 1.023910
O9 H10 1.048916
O13 H14 0.960244
O15 H28 0.960932
O15 H16 1.000547
O17 H18 0.961456
O19 H21 0.959848
O19 H20 0.992034
O22 H24 0.966577
O22 H23 0.959271
O25 H26 0.987596
O25 H27 0.992436

Total SCF energy

Value Units
Total Energy -686.93111000 Eh
Nuclear Repulsion 610.74407027 Eh
Electronic Energy -1297.67518027 Eh
One Electron Energy -2151.00759335 Eh
Two Electron Energy 853.33241308 Eh
Potential Energy -1369.64596993 Eh
Kinetic Energy 682.71485993 Eh
Virial Ratio 2.00617571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.76823 0.03146 -0.73677
y -0.71193 0.67757 -0.03437
z 0.10147 -0.07595 0.02552
μ [Debye] 1.87588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93111 Eh
Dispersion correction -0.01026868 Eh
Final Single Point Energy -686.86481464 Eh
Nuclear Repulsion 610.74407027 Eh

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