GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF6_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497633
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 0.986412
O1 H3 0.960859
H4 O9 1.035201
H5 O13 0.960896
H6 O17 0.976098
O7 H11 0.987308
O7 H8 0.961458
O9 H10 1.015173
O9 H12 1.047258
O13 H14 0.961153
O15 H16 0.981923
O15 H28 0.960172
O17 H18 0.960554
O19 H21 0.965227
O19 H20 0.978238
O22 H24 0.960727
O22 H23 0.976329
O25 H27 0.971035
O25 H26 0.973456

Total SCF energy

Value Units
Total Energy -686.93311537 Eh
Nuclear Repulsion 630.17188956 Eh
Electronic Energy -1317.10500494 Eh
One Electron Energy -2189.24277623 Eh
Two Electron Energy 872.13777130 Eh
Potential Energy -1369.62499711 Eh
Kinetic Energy 682.69188174 Eh
Virial Ratio 2.00621252

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.42044 0.52175 -0.89869
y -1.82190 0.57431 -1.24759
z -0.35417 0.27899 -0.07518
μ [Debye] 3.91286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93311537 Eh
Dispersion correction -0.01117501 Eh
Final Single Point Energy -686.86597603 Eh
Nuclear Repulsion 630.17188956 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 0.986183
O1 H3 0.961011
H4 O9 1.035202
H5 O13 0.960188
H6 O17 0.976093
O7 H11 0.987127
O7 H8 0.961227
O9 H10 1.014854
O9 H12 1.047084
O13 H14 0.961072
O15 H16 0.981602
O15 H28 0.960038
O17 H18 0.960096
O19 H21 0.964843
O19 H20 0.977914
O22 H24 0.960750
O22 H23 0.976551
O25 H27 0.970793
O25 H26 0.973468

Total SCF energy

Value Units
Total Energy -686.93308177 Eh
Nuclear Repulsion 630.16098790 Eh
Electronic Energy -1317.09406968 Eh
One Electron Energy -2189.22598691 Eh
Two Electron Energy 872.13191723 Eh
Potential Energy -1369.63199192 Eh
Kinetic Energy 682.69891014 Eh
Virial Ratio 2.00620211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.42234 0.52293 -0.89940
y -1.83322 0.57642 -1.25679
z -0.35176 0.28037 -0.07139
μ [Debye] 3.93244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93308177 Eh
Dispersion correction -0.01117184 Eh
Final Single Point Energy -686.86597707 Eh
Nuclear Repulsion 630.1609879 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 0.986183
O1 H3 0.961011
H4 O9 1.035202
H5 O13 0.960188
H6 O17 0.976093
O7 H11 0.987127
O7 H8 0.961227
O9 H10 1.014854
O9 H12 1.047084
O13 H14 0.961072
O15 H16 0.981602
O15 H28 0.960038
O17 H18 0.960096
O19 H21 0.964843
O19 H20 0.977914
O22 H24 0.960750
O22 H23 0.976551
O25 H27 0.970793
O25 H26 0.973468

Total SCF energy

Value Units
Total Energy -686.93306786 Eh
Nuclear Repulsion 630.16098790 Eh
Electronic Energy -1317.09405576 Eh
One Electron Energy -2189.22525759 Eh
Two Electron Energy 872.13120183 Eh
Potential Energy -1369.63109308 Eh
Kinetic Energy 682.69802522 Eh
Virial Ratio 2.00620339

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.42234 0.52292 -0.89942
y -1.83322 0.57643 -1.25678
z -0.35176 0.28038 -0.07138
μ [Debye] 3.93245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93306786 Eh
Dispersion correction -0.01117184 Eh
Final Single Point Energy -686.86596315 Eh
Nuclear Repulsion 630.1609879 Eh

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