GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF128_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497495
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 0.972562
O1 H3 0.963074
H4 O9 1.028202
H5 O13 0.961111
H6 O17 0.959663
O7 H8 0.959630
O7 H11 0.959270
O9 H12 1.036373
O9 H10 1.019823
O13 H14 0.984888
O15 H16 0.981139
O15 H28 0.959548
O17 H18 0.974545
O19 H20 0.960504
O19 H21 0.998290
O22 H23 0.997242
O22 H24 0.960487
O25 H27 0.985501
O25 H26 0.960752

Total SCF energy

Value Units
Total Energy -686.93025982 Eh
Nuclear Repulsion 595.17302490 Eh
Electronic Energy -1282.10328471 Eh
One Electron Energy -2120.31991768 Eh
Two Electron Energy 838.21663296 Eh
Potential Energy -1369.67215830 Eh
Kinetic Energy 682.74189849 Eh
Virial Ratio 2.00613462

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.03376 0.48591 0.45215
y -2.05642 0.51901 -1.53741
z -0.05566 0.21834 0.16268
μ [Debye] 4.09422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93025982 Eh
Dispersion correction -0.00980239 Eh
Final Single Point Energy -686.86615866 Eh
Nuclear Repulsion 595.1730249 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 0.972079
O1 H3 0.963563
H4 O9 1.027974
H5 O13 0.960889
H6 O17 0.959133
O7 H8 0.959433
O7 H11 0.959552
O9 H12 1.036470
O9 H10 1.019898
O13 H14 0.985410
O15 H16 0.981426
O15 H28 0.959474
O17 H18 0.974482
O19 H20 0.961247
O19 H21 0.998199
O22 H23 0.997553
O22 H24 0.960511
O25 H27 0.985290
O25 H26 0.960588

Total SCF energy

Value Units
Total Energy -686.93021074 Eh
Nuclear Repulsion 595.03943038 Eh
Electronic Energy -1281.96964112 Eh
One Electron Energy -2120.05917917 Eh
Two Electron Energy 838.08953804 Eh
Potential Energy -1369.66987891 Eh
Kinetic Energy 682.73966817 Eh
Virial Ratio 2.00613783

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.03883 0.48526 0.44642
y -2.05042 0.51873 -1.53169
z -0.05936 0.22125 0.16190
μ [Debye] 4.07606

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93021074 Eh
Dispersion correction -0.00979621 Eh
Final Single Point Energy -686.86616278 Eh
Nuclear Repulsion 595.03943038 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 0.972079
O1 H3 0.963563
H4 O9 1.027974
H5 O13 0.960889
H6 O17 0.959133
O7 H8 0.959433
O7 H11 0.959552
O9 H12 1.036470
O9 H10 1.019898
O13 H14 0.985410
O15 H16 0.981426
O15 H28 0.959474
O17 H18 0.974482
O19 H20 0.961247
O19 H21 0.998199
O22 H23 0.997553
O22 H24 0.960511
O25 H27 0.985290
O25 H26 0.960588

Total SCF energy

Value Units
Total Energy -686.93022104 Eh
Nuclear Repulsion 595.03943038 Eh
Electronic Energy -1281.96965142 Eh
One Electron Energy -2120.05993529 Eh
Two Electron Energy 838.09028387 Eh
Potential Energy -1369.67052106 Eh
Kinetic Energy 682.74030001 Eh
Virial Ratio 2.00613692

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.03883 0.48527 0.44644
y -2.05042 0.51878 -1.53164
z -0.05936 0.22122 0.16186
μ [Debye] 4.07594

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93022104 Eh
Dispersion correction -0.00979621 Eh
Final Single Point Energy -686.86617308 Eh
Nuclear Repulsion 595.03943038 Eh

Report data Creative Commons License
This HTML file Creative Commons License