GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF83_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496353
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 0.972098
O1 H3 0.958609
H4 O11 0.957409
O5 H9 0.998339
O5 H6 0.958478
O7 H8 0.973392
O7 H10 0.964479
O11 H12 0.993835
O13 H15 0.994975
O13 H14 0.959094
O16 H18 0.985783
O16 H17 0.958290
O19 H20 0.965508
O19 H21 0.982135

Total SCF energy

Value Units
Total Energy -533.96364527 Eh
Nuclear Repulsion 385.07151545 Eh
Electronic Energy -919.03516072 Eh
One Electron Energy -1503.34411752 Eh
Two Electron Energy 584.30895680 Eh
Potential Energy -1064.74409647 Eh
Kinetic Energy 530.78045119 Eh
Virial Ratio 2.00599720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.55160 -0.02137 0.53022
y -1.30068 0.06431 -1.23637
z 1.23718 -0.13600 1.10118
μ [Debye] 4.41888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96364527 Eh
Dispersion correction -0.00717886 Eh
Final Single Point Energy -533.91438869 Eh
Nuclear Repulsion 385.07151545 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 0.971975
O1 H3 0.958868
H4 O11 0.958023
O5 H9 0.998579
O5 H6 0.958410
O7 H8 0.973206
O7 H10 0.964240
O11 H12 0.993659
O13 H15 0.994670
O13 H14 0.959162
O16 H18 0.985707
O16 H17 0.957845
O19 H20 0.965538
O19 H21 0.982213

Total SCF energy

Value Units
Total Energy -533.96359527 Eh
Nuclear Repulsion 385.01927860 Eh
Electronic Energy -918.98287387 Eh
One Electron Energy -1503.23861843 Eh
Two Electron Energy 584.25574456 Eh
Potential Energy -1064.74397670 Eh
Kinetic Energy 530.78038143 Eh
Virial Ratio 2.00599723

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.58222 -0.02684 0.55539
y -1.29871 0.06407 -1.23464
z 1.25386 -0.13955 1.11431
μ [Debye] 4.45684

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96359527 Eh
Dispersion correction -0.00717666 Eh
Final Single Point Energy -533.91437186 Eh
Nuclear Repulsion 385.0192786 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 0.971994
O1 H3 0.958962
H4 O11 0.958176
O5 H9 0.998525
O5 H6 0.958368
O7 H8 0.973160
O7 H10 0.964182
O11 H12 0.993584
O13 H15 0.994573
O13 H14 0.959197
O16 H18 0.985297
O16 H17 0.957736
O19 H20 0.965523
O19 H21 0.982209

Total SCF energy

Value Units
Total Energy -533.96358900 Eh
Nuclear Repulsion 385.00341066 Eh
Electronic Energy -918.96699966 Eh
One Electron Energy -1503.21292803 Eh
Two Electron Energy 584.24592837 Eh
Potential Energy -1064.74504714 Eh
Kinetic Energy 530.78145814 Eh
Virial Ratio 2.00599518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.56631 -0.02442 0.54189
y -1.30427 0.06718 -1.23708
z 1.24168 -0.13565 1.10603
μ [Debye] 4.43711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.963589 Eh
Dispersion correction -0.00717436 Eh
Final Single Point Energy -533.91439046 Eh
Nuclear Repulsion 385.00341066 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 0.972006
O1 H3 0.958808
H4 O11 0.957799
O5 H9 0.998515
O5 H6 0.958412
O7 H8 0.973410
O7 H10 0.964247
O11 H12 0.993639
O13 H15 0.994783
O13 H14 0.958959
O16 H18 0.985346
O16 H17 0.958091
O19 H20 0.965543
O19 H21 0.982073

Total SCF energy

Value Units
Total Energy -533.96360286 Eh
Nuclear Repulsion 384.99897106 Eh
Electronic Energy -918.96257391 Eh
One Electron Energy -1503.20877935 Eh
Two Electron Energy 584.24620543 Eh
Potential Energy -1064.74480555 Eh
Kinetic Energy 530.78120270 Eh
Virial Ratio 2.00599569

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.55442 -0.02350 0.53092
y -1.31019 0.06923 -1.24096
z 1.24771 -0.13626 1.11145
μ [Debye] 4.44427

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96360286 Eh
Dispersion correction -0.00717332 Eh
Final Single Point Energy -533.91439088 Eh
Nuclear Repulsion 384.99897106 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 0.972006
O1 H3 0.958808
H4 O11 0.957799
O5 H9 0.998515
O5 H6 0.958412
O7 H8 0.973410
O7 H10 0.964247
O11 H12 0.993639
O13 H15 0.994783
O13 H14 0.958959
O16 H18 0.985346
O16 H17 0.958091
O19 H20 0.965543
O19 H21 0.982073

Total SCF energy

Value Units
Total Energy -533.96360302 Eh
Nuclear Repulsion 384.99897106 Eh
Electronic Energy -918.96257408 Eh
One Electron Energy -1503.20868515 Eh
Two Electron Energy 584.24611107 Eh
Potential Energy -1064.74481395 Eh
Kinetic Energy 530.78121093 Eh
Virial Ratio 2.00599568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.55442 -0.02343 0.53099
y -1.31019 0.06931 -1.24087
z 1.24771 -0.13628 1.11143
μ [Debye] 4.44415

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96360302 Eh
Dispersion correction -0.00717332 Eh
Final Single Point Energy -533.91439104 Eh
Nuclear Repulsion 384.99897106 Eh

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