GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF116_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497479
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 H3 0.960602
O1 H2 0.958454
H4 O9 1.009081
H5 O13 0.967212
H6 O17 0.960218
O7 H11 0.959348
O7 H8 0.974603
O9 H10 1.076477
O9 H12 1.019306
O13 H14 0.959547
O15 H16 0.960706
O15 H28 0.996510
O17 H18 0.960135
O19 H20 0.986612
O19 H21 0.971068
O22 H24 0.960078
O22 H23 0.979577
O25 H27 0.985074
O25 H26 0.991367

Total SCF energy

Value Units
Total Energy -686.92780472 Eh
Nuclear Repulsion 594.76858300 Eh
Electronic Energy -1281.69638772 Eh
One Electron Energy -2119.64193224 Eh
Two Electron Energy 837.94554452 Eh
Potential Energy -1369.66033145 Eh
Kinetic Energy 682.73252673 Eh
Virial Ratio 2.00614483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.52259 -0.29386 -0.81645
y -0.92505 0.35753 -0.56753
z -0.32879 0.47332 0.14453
μ [Debye] 2.55393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.92780472 Eh
Dispersion correction -0.00986037 Eh
Final Single Point Energy -686.86258738 Eh
Nuclear Repulsion 594.768583 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 0.959873
O1 H2 0.959464
H4 O9 1.009105
H5 O13 0.967223
H6 O17 0.960199
O7 H11 0.959290
O7 H8 0.974659
O9 H10 1.076513
O9 H12 1.019293
O13 H14 0.959551
O15 H16 0.960714
O15 H28 0.996511
O17 H18 0.960101
O19 H20 0.986610
O19 H21 0.971084
O22 H24 0.960071
O22 H23 0.979677
O25 H27 0.985055
O25 H26 0.991478

Total SCF energy

Value Units
Total Energy -686.92782647 Eh
Nuclear Repulsion 594.80461431 Eh
Electronic Energy -1281.73244079 Eh
One Electron Energy -2119.71290744 Eh
Two Electron Energy 837.98046665 Eh
Potential Energy -1369.66026313 Eh
Kinetic Energy 682.73243666 Eh
Virial Ratio 2.00614500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.51679 -0.29416 -0.81096
y -0.92839 0.35879 -0.56960
z -0.33242 0.47384 0.14142
μ [Debye] 2.54446

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.92782647 Eh
Dispersion correction -0.00986222 Eh
Final Single Point Energy -686.86258742 Eh
Nuclear Repulsion 594.80461431 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 0.959873
O1 H2 0.959464
H4 O9 1.009105
H5 O13 0.967223
H6 O17 0.960199
O7 H11 0.959290
O7 H8 0.974659
O9 H10 1.076513
O9 H12 1.019293
O13 H14 0.959551
O15 H16 0.960714
O15 H28 0.996511
O17 H18 0.960101
O19 H20 0.986610
O19 H21 0.971084
O22 H24 0.960071
O22 H23 0.979677
O25 H27 0.985055
O25 H26 0.991478

Total SCF energy

Value Units
Total Energy -686.92782019 Eh
Nuclear Repulsion 594.80461431 Eh
Electronic Energy -1281.73243450 Eh
One Electron Energy -2119.71255764 Eh
Two Electron Energy 837.98012314 Eh
Potential Energy -1369.65987111 Eh
Kinetic Energy 682.73205093 Eh
Virial Ratio 2.00614556

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.51679 -0.29421 -0.81100
y -0.92839 0.35880 -0.56959
z -0.33242 0.47388 0.14146
μ [Debye] 2.54454

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.92782019 Eh
Dispersion correction -0.00986222 Eh
Final Single Point Energy -686.86258113 Eh
Nuclear Repulsion 594.80461431 Eh

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