GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF46_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497600
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 0.993781
O1 H3 0.961011
H4 O9 1.107504
H4 O15 1.312318
H5 O13 0.959998
H6 O17 0.973672
O7 H11 0.959709
O7 H8 0.966436
O9 H10 1.025961
O9 H12 0.992523
O13 H14 0.960182
O15 H16 0.988454
O15 H28 0.978253
O17 H18 0.959942
O19 H21 0.966193
O19 H20 0.974616
O22 H23 0.961164
O22 H24 0.986679
O25 H27 0.980015
O25 H26 0.961249

Total SCF energy

Value Units
Total Energy -686.93272708 Eh
Nuclear Repulsion 605.13872792 Eh
Electronic Energy -1292.07145500 Eh
One Electron Energy -2139.79132216 Eh
Two Electron Energy 847.71986716 Eh
Potential Energy -1369.64690448 Eh
Kinetic Energy 682.71417740 Eh
Virial Ratio 2.00617909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.52525 0.66359 0.13834
y -0.70921 0.26328 -0.44593
z -1.22577 0.37237 -0.85341
μ [Debye] 2.47261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93272708 Eh
Dispersion correction -0.01036259 Eh
Final Single Point Energy -686.86554021 Eh
Nuclear Repulsion 605.13872792 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 0.993797
O1 H3 0.961048
H4 O9 1.107430
H4 O15 1.312504
H5 O13 0.960009
H6 O17 0.973679
O7 H11 0.959707
O7 H8 0.966401
O9 H10 1.025856
O9 H12 0.992647
O13 H14 0.960118
O15 H16 0.988377
O15 H28 0.978370
O17 H18 0.959929
O19 H21 0.966175
O19 H20 0.974593
O22 H23 0.961206
O22 H24 0.986712
O25 H27 0.979982
O25 H26 0.961293

Total SCF energy

Value Units
Total Energy -686.93274145 Eh
Nuclear Repulsion 605.17161993 Eh
Electronic Energy -1292.10436138 Eh
One Electron Energy -2139.85860950 Eh
Two Electron Energy 847.75424813 Eh
Potential Energy -1369.64676889 Eh
Kinetic Energy 682.71402744 Eh
Virial Ratio 2.00617933

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.52355 0.66275 0.13920
y -0.71314 0.26435 -0.44879
z -1.23304 0.37326 -0.85978
μ [Debye] 2.49046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93274145 Eh
Dispersion correction -0.01036327 Eh
Final Single Point Energy -686.86554298 Eh
Nuclear Repulsion 605.17161993 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 0.993797
O1 H3 0.961048
H4 O9 1.107430
H4 O15 1.312504
H5 O13 0.960009
H6 O17 0.973679
O7 H11 0.959707
O7 H8 0.966401
O9 H10 1.025856
O9 H12 0.992647
O13 H14 0.960118
O15 H16 0.988377
O15 H28 0.978370
O17 H18 0.959929
O19 H21 0.966175
O19 H20 0.974593
O22 H23 0.961206
O22 H24 0.986712
O25 H27 0.979982
O25 H26 0.961293

Total SCF energy

Value Units
Total Energy -686.93274253 Eh
Nuclear Repulsion 605.17161993 Eh
Electronic Energy -1292.10436246 Eh
One Electron Energy -2139.85860273 Eh
Two Electron Energy 847.75424027 Eh
Potential Energy -1369.64683104 Eh
Kinetic Energy 682.71408851 Eh
Virial Ratio 2.00617924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.52355 0.66274 0.13918
y -0.71314 0.26439 -0.44875
z -1.23304 0.37333 -0.85971
μ [Debye] 2.49024

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93274253 Eh
Dispersion correction -0.01036327 Eh
Final Single Point Energy -686.86554406 Eh
Nuclear Repulsion 605.17161993 Eh

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