GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF120_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497489
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 0.965432
O1 H2 0.958920
H4 O9 0.997111
H5 O13 0.972815
H6 O17 0.961112
O7 H11 0.959759
O7 H8 0.959494
O9 H10 1.064377
O9 H12 1.036678
O13 H14 0.959250
O15 H28 0.983287
O15 H16 0.961194
O17 H18 0.993132
O19 H21 0.997034
O19 H20 0.960945
O22 H24 0.984702
O22 H23 0.982216
O25 H26 0.960685
O25 H27 0.986905

Total SCF energy

Value Units
Total Energy -686.93032866 Eh
Nuclear Repulsion 601.88887989 Eh
Electronic Energy -1288.81920855 Eh
One Electron Energy -2133.60080658 Eh
Two Electron Energy 844.78159803 Eh
Potential Energy -1369.66574452 Eh
Kinetic Energy 682.73541586 Eh
Virial Ratio 2.00614427

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.99566 0.61180 -1.38386
y -1.69740 0.60714 -1.09026
z -0.48911 0.19393 -0.29519
μ [Debye] 4.54042

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93032866 Eh
Dispersion correction -0.00994928 Eh
Final Single Point Energy -686.86518527 Eh
Nuclear Repulsion 601.88887989 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 0.965404
O1 H2 0.958996
H4 O9 0.997261
H5 O13 0.972724
H6 O17 0.961037
O7 H11 0.959550
O7 H8 0.959467
O9 H10 1.064079
O9 H12 1.036715
O13 H14 0.959256
O15 H28 0.983235
O15 H16 0.961149
O17 H18 0.993205
O19 H21 0.996984
O19 H20 0.960855
O22 H24 0.984733
O22 H23 0.982215
O25 H26 0.960396
O25 H27 0.986774

Total SCF energy

Value Units
Total Energy -686.93034631 Eh
Nuclear Repulsion 601.96603684 Eh
Electronic Energy -1288.89638316 Eh
One Electron Energy -2133.75415469 Eh
Two Electron Energy 844.85777153 Eh
Potential Energy -1369.66743305 Eh
Kinetic Energy 682.73708674 Eh
Virial Ratio 2.00614184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.99405 0.60915 -1.38490
y -1.68801 0.60684 -1.08117
z -0.48738 0.19355 -0.29383
μ [Debye] 4.52784

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93034631 Eh
Dispersion correction -0.00995119 Eh
Final Single Point Energy -686.86518911 Eh
Nuclear Repulsion 601.96603684 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 0.965404
O1 H2 0.958996
H4 O9 0.997261
H5 O13 0.972724
H6 O17 0.961037
O7 H11 0.959550
O7 H8 0.959467
O9 H10 1.064079
O9 H12 1.036715
O13 H14 0.959256
O15 H28 0.983235
O15 H16 0.961149
O17 H18 0.993205
O19 H21 0.996984
O19 H20 0.960855
O22 H24 0.984733
O22 H23 0.982215
O25 H26 0.960396
O25 H27 0.986774

Total SCF energy

Value Units
Total Energy -686.93035430 Eh
Nuclear Repulsion 601.96603684 Eh
Electronic Energy -1288.89639115 Eh
One Electron Energy -2133.75462405 Eh
Two Electron Energy 844.85823290 Eh
Potential Energy -1369.66794493 Eh
Kinetic Energy 682.73759062 Eh
Virial Ratio 2.00614111

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.99405 0.60912 -1.38494
y -1.68801 0.60676 -1.08125
z -0.48738 0.19355 -0.29383
μ [Debye] 4.52803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.9303543 Eh
Dispersion correction -0.00995119 Eh
Final Single Point Energy -686.8651971 Eh
Nuclear Repulsion 601.96603684 Eh

Report data Creative Commons License
This HTML file Creative Commons License