GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF70_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496339
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 )
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 H2 0.958466
O1 H3 0.998634
H4 O11 0.972067
O5 H6 0.957742
O5 H9 0.993194
O7 H10 0.982963
O7 H8 0.957959
O11 H12 0.958855
O13 H15 0.993705
O13 H14 0.960044
O16 H18 0.973927
O16 H17 0.965476
O19 H21 0.982435
O19 H20 0.965232

Total SCF energy

Value Units
Total Energy -533.96359635 Eh
Nuclear Repulsion 386.80544970 Eh
Electronic Energy -920.76904605 Eh
One Electron Energy -1506.80230350 Eh
Two Electron Energy 586.03325746 Eh
Potential Energy -1064.74310938 Eh
Kinetic Energy 530.77951303 Eh
Virial Ratio 2.00599888

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.61194 -0.01996 -0.63189
y 0.05459 -0.00885 0.04573
z -0.61657 -0.00781 -0.62438
μ [Debye] 2.26095

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96359635 Eh
Dispersion correction -0.00726524 Eh
Final Single Point Energy -533.91400539 Eh
Nuclear Repulsion 386.8054497 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 H2 0.958330
O1 H3 0.998415
H4 O11 0.972028
O5 H6 0.957722
O5 H9 0.993224
O7 H10 0.983023
O7 H8 0.957939
O11 H12 0.958679
O13 H15 0.993551
O13 H14 0.958835
O16 H18 0.973915
O16 H17 0.965404
O19 H21 0.982435
O19 H20 0.965204

Total SCF energy

Value Units
Total Energy -533.96356047 Eh
Nuclear Repulsion 386.72698251 Eh
Electronic Energy -920.69054298 Eh
One Electron Energy -1506.63569705 Eh
Two Electron Energy 585.94515407 Eh
Potential Energy -1064.74565134 Eh
Kinetic Energy 530.78209087 Eh
Virial Ratio 2.00599393

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.61267 -0.02018 -0.63286
y 0.05298 -0.00866 0.04431
z -0.61212 -0.00815 -0.62027
μ [Debye] 2.25521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96356047 Eh
Dispersion correction -0.00726332 Eh
Final Single Point Energy -533.91400457 Eh
Nuclear Repulsion 386.72698251 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 H2 0.958296
O1 H3 0.998341
H4 O11 0.971941
O5 H6 0.957727
O5 H9 0.993241
O7 H10 0.983012
O7 H8 0.957951
O11 H12 0.958627
O13 H15 0.993450
O13 H14 0.958451
O16 H18 0.973813
O16 H17 0.965389
O19 H21 0.982333
O19 H20 0.965221

Total SCF energy

Value Units
Total Energy -533.96355374 Eh
Nuclear Repulsion 386.69529390 Eh
Electronic Energy -920.65884764 Eh
One Electron Energy -1506.57697727 Eh
Two Electron Energy 585.91812963 Eh
Potential Energy -1064.74706713 Eh
Kinetic Energy 530.78351339 Eh
Virial Ratio 2.00599122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.61522 -0.01808 -0.63330
y 0.05235 -0.00833 0.04402
z -0.61483 -0.00764 -0.62247
μ [Debye] 2.25988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96355374 Eh
Dispersion correction -0.00726105 Eh
Final Single Point Energy -533.9140068 Eh
Nuclear Repulsion 386.6952939 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 H2 0.958371
O1 H3 0.998365
H4 O11 0.971869
O5 H6 0.957754
O5 H9 0.993203
O7 H10 0.982978
O7 H8 0.957951
O11 H12 0.958725
O13 H15 0.993418
O13 H14 0.959088
O16 H18 0.973819
O16 H17 0.965378
O19 H21 0.982259
O19 H20 0.965270

Total SCF energy

Value Units
Total Energy -533.96355246 Eh
Nuclear Repulsion 386.64106199 Eh
Electronic Energy -920.60461445 Eh
One Electron Energy -1506.47681228 Eh
Two Electron Energy 585.87219783 Eh
Potential Energy -1064.74617327 Eh
Kinetic Energy 530.78262081 Eh
Virial Ratio 2.00599291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.61008 -0.01808 -0.62816
y 0.05192 -0.00760 0.04432
z -0.61976 -0.00692 -0.62668
μ [Debye] 2.25817

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96355246 Eh
Dispersion correction -0.00725766 Eh
Final Single Point Energy -533.91400852 Eh
Nuclear Repulsion 386.64106199 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 H2 0.958371
O1 H3 0.998365
H4 O11 0.971869
O5 H6 0.957754
O5 H9 0.993203
O7 H10 0.982978
O7 H8 0.957951
O11 H12 0.958725
O13 H15 0.993418
O13 H14 0.959088
O16 H18 0.973819
O16 H17 0.965378
O19 H21 0.982259
O19 H20 0.965270

Total SCF energy

Value Units
Total Energy -533.96354950 Eh
Nuclear Repulsion 386.64106199 Eh
Electronic Energy -920.60461149 Eh
One Electron Energy -1506.47649697 Eh
Two Electron Energy 585.87188549 Eh
Potential Energy -1064.74597704 Eh
Kinetic Energy 530.78242754 Eh
Virial Ratio 2.00599327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.61008 -0.01813 -0.62821
y 0.05192 -0.00758 0.04434
z -0.61976 -0.00691 -0.62668
μ [Debye] 2.25825

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.9635495 Eh
Dispersion correction -0.00725766 Eh
Final Single Point Energy -533.91400556 Eh
Nuclear Repulsion 386.64106199 Eh

Report data Creative Commons License
This HTML file Creative Commons License