GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF14_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497522
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 0.959780
O1 H3 0.963206
H4 O9 1.004442
H5 O13 0.961246
H6 O17 0.981193
O7 H11 0.964918
O7 H8 0.957714
O9 H10 1.021246
O9 H12 1.073199
O13 H14 0.990988
O15 H28 0.961082
O15 H16 0.969264
O17 H18 0.960750
O19 H20 0.961132
O19 H21 0.985053
O22 H24 0.997110
O22 H23 0.961042
O25 H26 0.993372
O25 H27 0.982601

Total SCF energy

Value Units
Total Energy -686.93366539 Eh
Nuclear Repulsion 628.80982870 Eh
Electronic Energy -1315.74349410 Eh
One Electron Energy -2186.70936596 Eh
Two Electron Energy 870.96587186 Eh
Potential Energy -1369.63374474 Eh
Kinetic Energy 682.70007934 Eh
Virial Ratio 2.00620124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.57202 0.30929 -0.26273
y -0.79348 0.52198 -0.27150
z 0.23727 -0.10425 0.13302
μ [Debye] 1.01809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93366539 Eh
Dispersion correction -0.01106401 Eh
Final Single Point Energy -686.86610295 Eh
Nuclear Repulsion 628.8098287 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 0.959667
O1 H3 0.963261
H4 O9 1.004528
H5 O13 0.961415
H6 O17 0.981101
O7 H11 0.965301
O7 H8 0.958967
O9 H10 1.021327
O9 H12 1.073097
O13 H14 0.991174
O15 H28 0.960991
O15 H16 0.969069
O17 H18 0.960749
O19 H20 0.961166
O19 H21 0.985151
O22 H24 0.997222
O22 H23 0.961090
O25 H26 0.993381
O25 H27 0.982580

Total SCF energy

Value Units
Total Energy -686.93365473 Eh
Nuclear Repulsion 628.73256237 Eh
Electronic Energy -1315.66621710 Eh
One Electron Energy -2186.55742896 Eh
Two Electron Energy 870.89121186 Eh
Potential Energy -1369.62901638 Eh
Kinetic Energy 682.69536165 Eh
Virial Ratio 2.00620818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.56803 0.30915 -0.25888
y -0.79239 0.52133 -0.27106
z 0.24500 -0.10572 0.13928
μ [Debye] 1.01638

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93365473 Eh
Dispersion correction -0.01106114 Eh
Final Single Point Energy -686.8661078 Eh
Nuclear Repulsion 628.73256237 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 0.959667
O1 H3 0.963261
H4 O9 1.004528
H5 O13 0.961415
H6 O17 0.981101
O7 H11 0.965301
O7 H8 0.958967
O9 H10 1.021327
O9 H12 1.073097
O13 H14 0.991174
O15 H28 0.960991
O15 H16 0.969069
O17 H18 0.960749
O19 H20 0.961166
O19 H21 0.985151
O22 H24 0.997222
O22 H23 0.961090
O25 H26 0.993381
O25 H27 0.982580

Total SCF energy

Value Units
Total Energy -686.93366686 Eh
Nuclear Repulsion 628.73256237 Eh
Electronic Energy -1315.66622923 Eh
One Electron Energy -2186.55817270 Eh
Two Electron Energy 870.89194347 Eh
Potential Energy -1369.62979303 Eh
Kinetic Energy 682.69612617 Eh
Virial Ratio 2.00620707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.56803 0.30912 -0.25891
y -0.79239 0.52131 -0.27108
z 0.24500 -0.10570 0.13930
μ [Debye] 1.01647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93366686 Eh
Dispersion correction -0.01106114 Eh
Final Single Point Energy -686.86611993 Eh
Nuclear Repulsion 628.73256237 Eh

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