GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF91_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496361
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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 0

Bond distances

Atom1 Atom2 Distance
O1 H3 0.972330
O1 H2 0.957984
H4 O11 0.959148
O5 H9 0.958757
O5 H6 1.007811
O7 H10 0.973996
O7 H8 0.980070
O11 H12 0.980770
O13 H14 0.972649
O13 H15 0.964405
O16 H18 0.971037
O16 H17 0.958633
O19 H21 1.009385
O19 H20 0.959507

Total SCF energy

Value Units
Total Energy -533.96259677 Eh
Nuclear Repulsion 390.55381572 Eh
Electronic Energy -924.51641249 Eh
One Electron Energy -1514.29732750 Eh
Two Electron Energy 589.78091501 Eh
Potential Energy -1064.74099580 Eh
Kinetic Energy 530.77839903 Eh
Virial Ratio 2.00599911

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.10134 -0.01725 -0.11859
y 0.84405 -0.15355 0.69050
z -1.64174 0.08214 -1.55960
μ [Debye] 4.34581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96259677 Eh
Dispersion correction -0.00733168 Eh
Final Single Point Energy -533.9131745 Eh
Nuclear Repulsion 390.55381572 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H3 0.972302
O1 H2 0.957945
H4 O11 0.958293
O5 H9 0.958410
O5 H6 1.007894
O7 H10 0.974336
O7 H8 0.980214
O11 H12 0.980809
O13 H14 0.972660
O13 H15 0.964201
O16 H18 0.971035
O16 H17 0.958489
O19 H21 1.009497
O19 H20 0.959155

Total SCF energy

Value Units
Total Energy -533.96263396 Eh
Nuclear Repulsion 390.61470748 Eh
Electronic Energy -924.57734145 Eh
One Electron Energy -1514.41187741 Eh
Two Electron Energy 589.83453596 Eh
Potential Energy -1064.74381113 Eh
Kinetic Energy 530.78117716 Eh
Virial Ratio 2.00599391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.11521 -0.01409 -0.12931
y 0.83893 -0.15168 0.68725
z -1.64571 0.08044 -1.56526
μ [Debye] 4.35759

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96263396 Eh
Dispersion correction -0.00733482 Eh
Final Single Point Energy -533.91317884 Eh
Nuclear Repulsion 390.61470748 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H3 0.972302
O1 H2 0.957945
H4 O11 0.958293
O5 H9 0.958410
O5 H6 1.007894
O7 H10 0.974336
O7 H8 0.980214
O11 H12 0.980809
O13 H14 0.972660
O13 H15 0.964201
O16 H18 0.971035
O16 H17 0.958489
O19 H21 1.009497
O19 H20 0.959155

Total SCF energy

Value Units
Total Energy -533.96263987 Eh
Nuclear Repulsion 390.61470748 Eh
Electronic Energy -924.57734735 Eh
One Electron Energy -1514.41232745 Eh
Two Electron Energy 589.83498010 Eh
Potential Energy -1064.74419508 Eh
Kinetic Energy 530.78155521 Eh
Virial Ratio 2.00599321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.11521 -0.01401 -0.12923
y 0.83893 -0.15164 0.68730
z -1.64571 0.08045 -1.56525
μ [Debye] 4.35761

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96263987 Eh
Dispersion correction -0.00733482 Eh
Final Single Point Energy -533.91318474 Eh
Nuclear Repulsion 390.61470748 Eh

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