GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF117_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497481
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 0.990101
O1 H2 0.960376
H4 O9 1.006201
H5 O13 0.984653
H6 O17 0.959552
O7 H8 0.975598
O7 H11 0.958392
O9 H10 1.067367
O9 H12 1.023686
O13 H14 0.961837
O15 H28 0.960552
O15 H16 0.976770
O17 H18 0.959717
O19 H20 0.979238
O19 H21 0.976041
O22 H24 0.971265
O22 H23 0.959296
O25 H27 1.001264
O25 H26 0.961872

Total SCF energy

Value Units
Total Energy -686.93003973 Eh
Nuclear Repulsion 597.53723266 Eh
Electronic Energy -1284.46727238 Eh
One Electron Energy -2124.91289450 Eh
Two Electron Energy 840.44562211 Eh
Potential Energy -1369.66110171 Eh
Kinetic Energy 682.73106198 Eh
Virial Ratio 2.00615027

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.91189 0.61177 -1.30012
y -1.67906 0.29870 -1.38036
z -0.20622 0.14045 -0.06577
μ [Debye] 4.82275

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93003973 Eh
Dispersion correction -0.00982538 Eh
Final Single Point Energy -686.86407651 Eh
Nuclear Repulsion 597.53723266 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 0.990315
O1 H2 0.960163
H4 O9 1.005930
H5 O13 0.984851
H6 O17 0.959657
O7 H8 0.975484
O7 H11 0.958924
O9 H10 1.067603
O9 H12 1.023620
O13 H14 0.961665
O15 H28 0.960429
O15 H16 0.976586
O17 H18 0.959881
O19 H20 0.979135
O19 H21 0.976029
O22 H24 0.971290
O22 H23 0.959300
O25 H27 1.001547
O25 H26 0.961837

Total SCF energy

Value Units
Total Energy -686.93004782 Eh
Nuclear Repulsion 597.56613501 Eh
Electronic Energy -1284.49618284 Eh
One Electron Energy -2124.96900479 Eh
Two Electron Energy 840.47282196 Eh
Potential Energy -1369.66105050 Eh
Kinetic Energy 682.73100267 Eh
Virial Ratio 2.00615037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.91762 0.61143 -1.30619
y -1.67545 0.29539 -1.38006
z -0.19912 0.13702 -0.06211
μ [Debye] 4.83246

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93004782 Eh
Dispersion correction -0.00982739 Eh
Final Single Point Energy -686.86407708 Eh
Nuclear Repulsion 597.56613501 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 0.990315
O1 H2 0.960163
H4 O9 1.005930
H5 O13 0.984851
H6 O17 0.959657
O7 H8 0.975484
O7 H11 0.958924
O9 H10 1.067603
O9 H12 1.023620
O13 H14 0.961665
O15 H28 0.960429
O15 H16 0.976586
O17 H18 0.959881
O19 H20 0.979135
O19 H21 0.976029
O22 H24 0.971290
O22 H23 0.959300
O25 H27 1.001547
O25 H26 0.961837

Total SCF energy

Value Units
Total Energy -686.93004632 Eh
Nuclear Repulsion 597.56613501 Eh
Electronic Energy -1284.49618134 Eh
One Electron Energy -2124.96899302 Eh
Two Electron Energy 840.47281168 Eh
Potential Energy -1369.66096052 Eh
Kinetic Energy 682.73091420 Eh
Virial Ratio 2.00615049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.91762 0.61147 -1.30615
y -1.67545 0.29537 -1.38008
z -0.19912 0.13693 -0.06219
μ [Debye] 4.83244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93004632 Eh
Dispersion correction -0.00982739 Eh
Final Single Point Energy -686.86407558 Eh
Nuclear Repulsion 597.56613501 Eh

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