GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF85_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498987
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13O6
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 1.041016
O1 H19 1.000455
O1 H3 1.040794
H4 O15 0.959336
H5 O13 0.960081
H6 O17 0.960082
O7 H8 0.960882
O7 H11 0.985717
O9 H10 0.986586
O9 H12 0.960976
O13 H14 0.959842
O15 H16 0.959101
O17 H18 0.960734

Total SCF energy

Value Units
Total Energy -458.05300450 Eh
Nuclear Repulsion 269.12007329 Eh
Electronic Energy -727.17307780 Eh
One Electron Energy -1157.47506544 Eh
Two Electron Energy 430.30198764 Eh
Potential Energy -913.36989548 Eh
Kinetic Energy 455.31689098 Eh
Virial Ratio 2.00600925

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.25151 -0.08374 -0.33526
y -0.08875 0.25321 0.16446
z 0.48914 -0.00588 0.48326
μ [Debye] 1.55234

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.0530045 Eh
Dispersion correction -0.00453772 Eh
Final Single Point Energy -458.01902545 Eh
Nuclear Repulsion 269.12007329 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 1.041911
O1 H19 1.000755
O1 H3 1.041318
H4 O15 0.959239
H5 O13 0.959680
H6 O17 0.960658
O7 H8 0.960450
O7 H11 0.985418
O9 H10 0.986386
O9 H12 0.960660
O13 H14 0.959869
O15 H16 0.959378
O17 H18 0.960716

Total SCF energy

Value Units
Total Energy -458.05301919 Eh
Nuclear Repulsion 269.15578551 Eh
Electronic Energy -727.20880471 Eh
One Electron Energy -1157.54656804 Eh
Two Electron Energy 430.33776334 Eh
Potential Energy -913.36937105 Eh
Kinetic Energy 455.31635186 Eh
Virial Ratio 2.00601047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.24860 -0.08524 -0.33384
y -0.09157 0.25346 0.16189
z 0.49562 -0.00565 0.48997
μ [Debye] 1.56219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05301919 Eh
Dispersion correction -0.0045388 Eh
Final Single Point Energy -458.01902771 Eh
Nuclear Repulsion 269.15578551 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 1.041911
O1 H19 1.000755
O1 H3 1.041318
H4 O15 0.959239
H5 O13 0.959680
H6 O17 0.960658
O7 H8 0.960450
O7 H11 0.985418
O9 H10 0.986386
O9 H12 0.960660
O13 H14 0.959869
O15 H16 0.959378
O17 H18 0.960716

Total SCF energy

Value Units
Total Energy -458.05301858 Eh
Nuclear Repulsion 269.15578551 Eh
Electronic Energy -727.20880409 Eh
One Electron Energy -1157.54653879 Eh
Two Electron Energy 430.33773469 Eh
Potential Energy -913.36929545 Eh
Kinetic Energy 455.31627686 Eh
Virial Ratio 2.00601064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.24860 -0.08526 -0.33386
y -0.09157 0.25348 0.16191
z 0.49562 -0.00557 0.49005
μ [Debye] 1.56238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05301858 Eh
Dispersion correction -0.0045388 Eh
Final Single Point Energy -458.0190271 Eh
Nuclear Repulsion 269.15578551 Eh

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