GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF60_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497635
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 0.960671
O1 H3 0.961132
H4 O9 1.002918
H5 O13 0.960447
H6 O17 0.959267
O7 H8 0.998841
O7 H11 0.961218
O9 H10 1.035230
O9 H12 1.059703
O13 H14 0.972752
O15 H16 1.005398
O15 H28 0.961819
O17 H18 0.978520
O19 H21 0.959934
O19 H20 0.983282
O22 H24 0.960071
O22 H23 0.974091
O25 H27 0.970463
O25 H26 0.986832

Total SCF energy

Value Units
Total Energy -686.93390645 Eh
Nuclear Repulsion 607.88635591 Eh
Electronic Energy -1294.82026236 Eh
One Electron Energy -2145.40757845 Eh
Two Electron Energy 850.58731608 Eh
Potential Energy -1369.65386649 Eh
Kinetic Energy 682.71996004 Eh
Virial Ratio 2.00617229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.57762 -0.18067 0.39695
y -0.44546 0.67837 0.23292
z -0.45510 -0.06159 -0.51669
μ [Debye] 1.75879

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93390645 Eh
Dispersion correction -0.01024024 Eh
Final Single Point Energy -686.86758739 Eh
Nuclear Repulsion 607.88635591 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 0.959982
O1 H3 0.960092
H4 O9 1.003005
H5 O13 0.960710
H6 O17 0.959197
O7 H8 0.998734
O7 H11 0.961154
O9 H10 1.035134
O9 H12 1.059449
O13 H14 0.972829
O15 H16 1.005413
O15 H28 0.961793
O17 H18 0.978691
O19 H21 0.960175
O19 H20 0.983312
O22 H24 0.960054
O22 H23 0.974131
O25 H27 0.970555
O25 H26 0.986939

Total SCF energy

Value Units
Total Energy -686.93387810 Eh
Nuclear Repulsion 607.82147244 Eh
Electronic Energy -1294.75535054 Eh
One Electron Energy -2145.27702082 Eh
Two Electron Energy 850.52167028 Eh
Potential Energy -1369.65529796 Eh
Kinetic Energy 682.72141985 Eh
Virial Ratio 2.00617010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.57861 -0.18055 0.39806
y -0.43332 0.67648 0.24316
z -0.44914 -0.06241 -0.51155
μ [Debye] 1.75965

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.9338781 Eh
Dispersion correction -0.01023704 Eh
Final Single Point Energy -686.86759016 Eh
Nuclear Repulsion 607.82147244 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 0.959982
O1 H3 0.960092
H4 O9 1.003005
H5 O13 0.960710
H6 O17 0.959197
O7 H8 0.998734
O7 H11 0.961154
O9 H10 1.035134
O9 H12 1.059449
O13 H14 0.972829
O15 H16 1.005413
O15 H28 0.961793
O17 H18 0.978691
O19 H21 0.960175
O19 H20 0.983312
O22 H24 0.960054
O22 H23 0.974131
O25 H27 0.970555
O25 H26 0.986939

Total SCF energy

Value Units
Total Energy -686.93388279 Eh
Nuclear Repulsion 607.82147244 Eh
Electronic Energy -1294.75535522 Eh
One Electron Energy -2145.27725229 Eh
Two Electron Energy 850.52189707 Eh
Potential Energy -1369.65559649 Eh
Kinetic Energy 682.72171370 Eh
Virial Ratio 2.00616967

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.57861 -0.18060 0.39801
y -0.43332 0.67639 0.24307
z -0.44914 -0.06245 -0.51159
μ [Debye] 1.75957

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93388279 Eh
Dispersion correction -0.01023704 Eh
Final Single Point Energy -686.86759485 Eh
Nuclear Repulsion 607.82147244 Eh

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