GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF28_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497586
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 0.960485
O1 H2 0.993076
H4 O9 1.029868
H5 O13 0.980193
H6 O17 0.992627
O7 H8 0.959239
O7 H11 0.968295
O9 H10 1.031103
O9 H12 1.018792
O13 H14 0.960799
O15 H28 0.959793
O15 H16 0.980158
O17 H18 0.961278
O19 H20 0.959966
O19 H21 0.978132
O22 H24 0.969062
O22 H23 0.969250
O25 H26 0.961775
O25 H27 1.009302

Total SCF energy

Value Units
Total Energy -686.93840512 Eh
Nuclear Repulsion 628.51222869 Eh
Electronic Energy -1315.45063380 Eh
One Electron Energy -2186.17993151 Eh
Two Electron Energy 870.72929771 Eh
Potential Energy -1369.64241340 Eh
Kinetic Energy 682.70400829 Eh
Virial Ratio 2.00620239

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.75582 0.56019 -0.19563
y -1.71157 0.68571 -1.02585
z -0.32072 0.41221 0.09149
μ [Debye] 2.66467

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93840512 Eh
Dispersion correction -0.01072642 Eh
Final Single Point Energy -686.86996294 Eh
Nuclear Repulsion 628.51222869 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 0.960476
O1 H2 0.993109
H4 O9 1.029861
H5 O13 0.980221
H6 O17 0.992687
O7 H8 0.959102
O7 H11 0.968289
O9 H10 1.031103
O9 H12 1.018809
O13 H14 0.960792
O15 H28 0.959782
O15 H16 0.980153
O17 H18 0.961262
O19 H20 0.959948
O19 H21 0.978140
O22 H24 0.969081
O22 H23 0.969211
O25 H26 0.961769
O25 H27 1.009311

Total SCF energy

Value Units
Total Energy -686.93840473 Eh
Nuclear Repulsion 628.49702042 Eh
Electronic Energy -1315.43542515 Eh
One Electron Energy -2186.14552103 Eh
Two Electron Energy 870.71009588 Eh
Potential Energy -1369.64240498 Eh
Kinetic Energy 682.70400025 Eh
Virial Ratio 2.00620240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.75831 0.56025 -0.19806
y -1.71356 0.68573 -1.02783
z -0.32052 0.41219 0.09167
μ [Debye] 2.67078

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93840473 Eh
Dispersion correction -0.01072669 Eh
Final Single Point Energy -686.86996372 Eh
Nuclear Repulsion 628.49702042 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 0.960476
O1 H2 0.993109
H4 O9 1.029861
H5 O13 0.980221
H6 O17 0.992687
O7 H8 0.959102
O7 H11 0.968289
O9 H10 1.031103
O9 H12 1.018809
O13 H14 0.960792
O15 H28 0.959782
O15 H16 0.980153
O17 H18 0.961262
O19 H20 0.959948
O19 H21 0.978140
O22 H24 0.969081
O22 H23 0.969211
O25 H26 0.961769
O25 H27 1.009311

Total SCF energy

Value Units
Total Energy -686.93840721 Eh
Nuclear Repulsion 628.49702042 Eh
Electronic Energy -1315.43542763 Eh
One Electron Energy -2186.14578025 Eh
Two Electron Energy 870.71035262 Eh
Potential Energy -1369.64256680 Eh
Kinetic Energy 682.70415959 Eh
Virial Ratio 2.00620217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.75831 0.56027 -0.19805
y -1.71356 0.68574 -1.02782
z -0.32052 0.41217 0.09165
μ [Debye] 2.67074

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93840721 Eh
Dispersion correction -0.01072669 Eh
Final Single Point Energy -686.86996621 Eh
Nuclear Repulsion 628.49702042 Eh

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