Title: /9H2O/9Agua-solo/water CONF128_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497144
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18O9
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 )
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 0.987090
O1 H2 0.960311
H4 O15 0.961623
H5 O13 0.977805
H6 O17 0.961984
O7 H11 0.958535
O7 H8 0.976786
O9 H12 0.973835
O9 H10 0.979159
O13 H14 0.983036
O15 H16 0.990262
O17 H18 0.979718
O19 H21 0.980981
O19 H20 0.963159
O22 H24 0.990110
O22 H23 0.961730
O25 H27 0.961397
O25 H26 0.989059

Solvation input

CPCM Dielectric -0.08552148Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

O 1.5200
H 1.2000

Total SCF energy

Value Units
Total Energy -686.58755371 Eh
Nuclear Repulsion 597.32345971 Eh
Electronic Energy -1283.91101343 Eh
One Electron Energy -2136.44006799 Eh
Two Electron Energy 852.52905456 Eh
Potential Energy -1368.90348389 Eh
Kinetic Energy 682.31593018 Eh
Virial Ratio 2.00626048

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -0.34218 -0.23264 -0.57482
y 1.77402 0.33106 2.10508
z 1.38936 0.22371 1.61307
μ [Debye] 6.89749

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.58755371 Eh
Dispersion correction -0.0103331 Eh
Final Single Point Energy -686.52258711 Eh
CPCM Dielectric -0.08552148 Eh
Nuclear Repulsion 597.32345971 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 0.987206
O1 H2 0.962217
H4 O15 0.962230
H5 O13 0.977809
H6 O17 0.962056
O7 H11 0.961418
O7 H8 0.977597
O9 H12 0.973581
O9 H10 0.979223
O13 H14 0.983009
O15 H16 0.990398
O17 H18 0.979746
O19 H21 0.982128
O19 H20 0.962949
O22 H24 0.990625
O22 H23 0.961869
O25 H27 0.962243
O25 H26 0.989556

Solvation input

CPCM Dielectric -0.08598195Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

O 1.5200
H 1.2000

Total SCF energy

Value Units
Total Energy -686.58770815 Eh
Nuclear Repulsion 597.30331121 Eh
Electronic Energy -1283.89101937 Eh
One Electron Energy -2136.39814730 Eh
Two Electron Energy 852.50712793 Eh
Potential Energy -1368.88610075 Eh
Kinetic Energy 682.29839260 Eh
Virial Ratio 2.00628657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -0.36289 -0.23571 -0.59860
y 1.76233 0.32799 2.09032
z 1.39609 0.22602 1.62211
μ [Debye] 6.89526

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.58770815 Eh
Dispersion correction -0.0103354 Eh
Final Single Point Energy -686.52270347 Eh
CPCM Dielectric -0.08598195 Eh
Nuclear Repulsion 597.30331121 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 0.987450
O1 H2 0.963401
H4 O15 0.962624
H5 O13 0.977893
H6 O17 0.962127
O7 H11 0.963440
O7 H8 0.978501
O9 H12 0.973494
O9 H10 0.979327
O13 H14 0.982948
O15 H16 0.990837
O17 H18 0.979761
O19 H21 0.983199
O19 H20 0.962908
O22 H24 0.990901
O22 H23 0.962125
O25 H27 0.962845
O25 H26 0.990171

Solvation input

CPCM Dielectric -0.08594559Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

O 1.5200
H 1.2000

Total SCF energy

Value Units
Total Energy -686.58781702 Eh
Nuclear Repulsion 597.45996929 Eh
Electronic Energy -1284.04778630 Eh
One Electron Energy -2136.72679507 Eh
Two Electron Energy 852.67900877 Eh
Potential Energy -1368.87746185 Eh
Kinetic Energy 682.28964483 Eh
Virial Ratio 2.00629963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -0.33959 -0.23989 -0.57948
y 1.75503 0.32292 2.07795
z 1.41586 0.22950 1.64535
μ [Debye] 6.89613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.58781702 Eh
Dispersion correction -0.01034055 Eh
Final Single Point Energy -686.52271745 Eh
CPCM Dielectric -0.08594559 Eh
Nuclear Repulsion 597.45996929 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 0.987631
O1 H2 0.963013
H4 O15 0.962482
H5 O13 0.977918
H6 O17 0.962130
O7 H11 0.962821
O7 H8 0.978620
O9 H12 0.973696
O9 H10 0.979317
O13 H14 0.983047
O15 H16 0.991061
O17 H18 0.979715
O19 H21 0.983121
O19 H20 0.962954
O22 H24 0.990733
O22 H23 0.962191
O25 H27 0.962656
O25 H26 0.990268

Solvation input

CPCM Dielectric -0.08607207Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

O 1.5200
H 1.2000

Total SCF energy

Value Units
Total Energy -686.58789600 Eh
Nuclear Repulsion 597.54203552 Eh
Electronic Energy -1284.12993152 Eh
One Electron Energy -2136.88448831 Eh
Two Electron Energy 852.75455679 Eh
Potential Energy -1368.88296168 Eh
Kinetic Energy 682.29506568 Eh
Virial Ratio 2.00629175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -0.35257 -0.24210 -0.59467
y 1.75157 0.32205 2.07363
z 1.41536 0.23015 1.64550
μ [Debye] 6.89630

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.587896 Eh
Dispersion correction -0.01034414 Eh
Final Single Point Energy -686.52276877 Eh
CPCM Dielectric -0.08607207 Eh
Nuclear Repulsion 597.54203552 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 0.987795
O1 H2 0.962154
H4 O15 0.962156
H5 O13 0.977980
H6 O17 0.962115
O7 H11 0.961598
O7 H8 0.978722
O9 H12 0.974132
O9 H10 0.979299
O13 H14 0.983270
O15 H16 0.991331
O17 H18 0.979545
O19 H20 0.963104
O19 H21 0.982803
O22 H24 0.990445
O22 H23 0.962239
O25 H27 0.962231
O25 H26 0.990359

Solvation input

CPCM Dielectric -0.08619455Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

O 1.5200
H 1.2000

Total SCF energy

Value Units
Total Energy -686.58792453 Eh
Nuclear Repulsion 597.70895341 Eh
Electronic Energy -1284.29687794 Eh
One Electron Energy -2137.20548164 Eh
Two Electron Energy 852.90860370 Eh
Potential Energy -1368.88945194 Eh
Kinetic Energy 682.30152741 Eh
Virial Ratio 2.00628226

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -0.36355 -0.24635 -0.60990
y 1.73984 0.31932 2.05916
z 1.41825 0.23336 1.65161
μ [Debye] 6.88632

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.58792453 Eh
Dispersion correction -0.01035022 Eh
Final Single Point Energy -686.5227517 Eh
CPCM Dielectric -0.08619455 Eh
Nuclear Repulsion 597.70895341 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 0.987984
O1 H2 0.962171
H4 O15 0.962093
H5 O13 0.977981
H6 O17 0.962085
O7 H11 0.961463
O7 H8 0.979064
O9 H12 0.974403
O9 H10 0.979306
O13 H14 0.983253
O15 H16 0.991772
O17 H18 0.979349
O19 H20 0.963148
O19 H21 0.982770
O22 H24 0.990233
O22 H23 0.962299
O25 H27 0.962196
O25 H26 0.990686

Solvation input

CPCM Dielectric -0.08624096Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

O 1.5200
H 1.2000

Total SCF energy

Value Units
Total Energy -686.58801938 Eh
Nuclear Repulsion 597.92730263 Eh
Electronic Energy -1284.51532200 Eh
One Electron Energy -2137.64344417 Eh
Two Electron Energy 853.12812216 Eh
Potential Energy -1368.89093008 Eh
Kinetic Energy 682.30291070 Eh
Virial Ratio 2.00628036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -0.37169 -0.25177 -0.62347
y 1.71419 0.31541 2.02960
z 1.43945 0.23768 1.67713
μ [Debye] 6.87731

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.58801938 Eh
Dispersion correction -0.01035598 Eh
Final Single Point Energy -686.52277161 Eh
CPCM Dielectric -0.08624096 Eh
Nuclear Repulsion 597.92730263 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 0.987984
O1 H2 0.962171
H4 O15 0.962093
H5 O13 0.977981
H6 O17 0.962085
O7 H11 0.961463
O7 H8 0.979064
O9 H12 0.974403
O9 H10 0.979306
O13 H14 0.983253
O15 H16 0.991772
O17 H18 0.979349
O19 H20 0.963148
O19 H21 0.982770
O22 H24 0.990233
O22 H23 0.962299
O25 H27 0.962196
O25 H26 0.990686

Solvation input

CPCM Dielectric -0.08624123Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

O 1.5200
H 1.2000

Total SCF energy

Value Units
Total Energy -686.58801190 Eh
Nuclear Repulsion 597.92730263 Eh
Electronic Energy -1284.51531453 Eh
One Electron Energy -2137.64303715 Eh
Two Electron Energy 853.12772262 Eh
Potential Energy -1368.89048599 Eh
Kinetic Energy 682.30247408 Eh
Virial Ratio 2.00628099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -0.37169 -0.25179 -0.62348
y 1.71419 0.31549 2.02968
z 1.43945 0.23755 1.67700
μ [Debye] 6.87727

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.5880119 Eh
Dispersion correction -0.01035598 Eh
Final Single Point Energy -686.52276413 Eh
CPCM Dielectric -0.08624123 Eh
Nuclear Repulsion 597.92730263 Eh

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