GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF61_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497637
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 0.982129
O1 H3 0.990335
H4 O9 1.041834
H5 O13 0.960264
H6 O17 0.959930
O7 H11 0.969857
O7 H8 0.959671
O9 H10 1.010996
O9 H12 1.032555
O13 H14 0.959865
O15 H16 0.987499
O15 H28 0.959930
O17 H18 0.976237
O19 H21 1.002460
O19 H20 0.961954
O22 H23 0.994438
O22 H24 0.960753
O25 H27 0.981543
O25 H26 0.960593

Total SCF energy

Value Units
Total Energy -686.93396462 Eh
Nuclear Repulsion 613.78764174 Eh
Electronic Energy -1300.72160636 Eh
One Electron Energy -2157.10958915 Eh
Two Electron Energy 856.38798279 Eh
Potential Energy -1369.65784742 Eh
Kinetic Energy 682.72388280 Eh
Virial Ratio 2.00616660

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.44866 0.36985 -0.07881
y -2.10098 0.77426 -1.32672
z -0.42746 0.09689 -0.33057
μ [Debye] 3.48112

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93396462 Eh
Dispersion correction -0.01031577 Eh
Final Single Point Energy -686.8672799 Eh
Nuclear Repulsion 613.78764174 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 0.982030
O1 H3 0.990649
H4 O9 1.041650
H5 O13 0.959417
H6 O17 0.959466
O7 H11 0.969877
O7 H8 0.959442
O9 H10 1.011240
O9 H12 1.032467
O13 H14 0.959560
O15 H16 0.987195
O15 H28 0.960489
O17 H18 0.976241
O19 H21 1.002667
O19 H20 0.961883
O22 H23 0.994343
O22 H24 0.960893
O25 H27 0.981010
O25 H26 0.960350

Total SCF energy

Value Units
Total Energy -686.93392782 Eh
Nuclear Repulsion 613.70923914 Eh
Electronic Energy -1300.64316695 Eh
One Electron Energy -2156.96029929 Eh
Two Electron Energy 856.31713233 Eh
Potential Energy -1369.66052659 Eh
Kinetic Energy 682.72659877 Eh
Virial Ratio 2.00616254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.45857 0.37102 -0.08755
y -2.10129 0.77613 -1.32516
z -0.43465 0.09767 -0.33698
μ [Debye] 3.48261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93392782 Eh
Dispersion correction -0.01031047 Eh
Final Single Point Energy -686.86728221 Eh
Nuclear Repulsion 613.70923914 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 0.982030
O1 H3 0.990649
H4 O9 1.041650
H5 O13 0.959417
H6 O17 0.959466
O7 H11 0.969877
O7 H8 0.959442
O9 H10 1.011240
O9 H12 1.032467
O13 H14 0.959560
O15 H16 0.987195
O15 H28 0.960489
O17 H18 0.976241
O19 H21 1.002667
O19 H20 0.961883
O22 H23 0.994343
O22 H24 0.960893
O25 H27 0.981010
O25 H26 0.960350

Total SCF energy

Value Units
Total Energy -686.93393609 Eh
Nuclear Repulsion 613.70923914 Eh
Electronic Energy -1300.64317523 Eh
One Electron Energy -2156.96061015 Eh
Two Electron Energy 856.31743492 Eh
Potential Energy -1369.66104316 Eh
Kinetic Energy 682.72710706 Eh
Virial Ratio 2.00616180

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.45857 0.37113 -0.08745
y -2.10129 0.77612 -1.32516
z -0.43465 0.09773 -0.33693
μ [Debye] 3.48257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93393609 Eh
Dispersion correction -0.01031047 Eh
Final Single Point Energy -686.86729049 Eh
Nuclear Repulsion 613.70923914 Eh

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