GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF6_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496297
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 0.987825
O1 H2 0.959339
H4 O11 0.969058
O5 H9 0.958782
O5 H6 1.005208
O7 H8 0.983201
O7 H10 0.966515
O11 H12 0.968773
O13 H15 0.971038
O13 H14 0.965774
O16 H18 0.982973
O16 H17 0.957350
O19 H20 0.959107
O19 H21 0.982392

Total SCF energy

Value Units
Total Energy -533.96933378 Eh
Nuclear Repulsion 395.50852979 Eh
Electronic Energy -929.47786357 Eh
One Electron Energy -1524.16289307 Eh
Two Electron Energy 594.68502950 Eh
Potential Energy -1064.72277107 Eh
Kinetic Energy 530.75343729 Eh
Virial Ratio 2.00605912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.05200 0.14683 -0.90518
y 0.89300 0.05690 0.94990
z -0.90238 0.23277 -0.66961
μ [Debye] 3.74433

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96933378 Eh
Dispersion correction -0.00759576 Eh
Final Single Point Energy -533.9173302 Eh
Nuclear Repulsion 395.50852979 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 0.988005
O1 H2 0.958463
H4 O11 0.968983
O5 H9 0.958834
O5 H6 1.005578
O7 H8 0.982991
O7 H10 0.966752
O11 H12 0.968606
O13 H15 0.970895
O13 H14 0.964981
O16 H18 0.983053
O16 H17 0.957367
O19 H20 0.958893
O19 H21 0.982413

Total SCF energy

Value Units
Total Energy -533.96930760 Eh
Nuclear Repulsion 395.51827989 Eh
Electronic Energy -929.48758749 Eh
One Electron Energy -1524.18329211 Eh
Two Electron Energy 594.69570462 Eh
Potential Energy -1064.72575994 Eh
Kinetic Energy 530.75645234 Eh
Virial Ratio 2.00605335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.06502 0.14975 -0.91527
y 0.89619 0.05782 0.95401
z -0.90239 0.23286 -0.66952
μ [Debye] 3.76676

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.9693076 Eh
Dispersion correction -0.00759458 Eh
Final Single Point Energy -533.91733469 Eh
Nuclear Repulsion 395.51827989 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 0.988005
O1 H2 0.958463
H4 O11 0.968983
O5 H9 0.958834
O5 H6 1.005578
O7 H8 0.982991
O7 H10 0.966752
O11 H12 0.968606
O13 H15 0.970895
O13 H14 0.964981
O16 H18 0.983053
O16 H17 0.957367
O19 H20 0.958893
O19 H21 0.982413

Total SCF energy

Value Units
Total Energy -533.96931536 Eh
Nuclear Repulsion 395.51827989 Eh
Electronic Energy -929.48759525 Eh
One Electron Energy -1524.18358307 Eh
Two Electron Energy 594.69598783 Eh
Potential Energy -1064.72624969 Eh
Kinetic Energy 530.75693433 Eh
Virial Ratio 2.00605245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.06502 0.14986 -0.91516
y 0.89619 0.05786 0.95404
z -0.90239 0.23289 -0.66949
μ [Debye] 3.76661

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96931536 Eh
Dispersion correction -0.00759458 Eh
Final Single Point Energy -533.91734245 Eh
Nuclear Repulsion 395.51827989 Eh

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