GENERAL INFO

Title: /9H2O/9Agua-solo/gas CONF3_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497273
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 )

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 0.958260
O1 H2 0.996859
H4 O15 0.958336
H5 O13 0.973105
H6 O17 0.977818
O7 H11 0.972798
O7 H8 0.972662
O9 H12 0.971987
O9 H10 0.974697
O13 H14 0.976724
O15 H16 0.999092
O17 H18 0.958584
O19 H20 0.958713
O19 H21 1.007002
O22 H24 0.959367
O22 H23 1.006985
O25 H27 0.980093
O25 H26 0.972411

Total SCF energy

Value Units
Total Energy -686.55637022 Eh
Nuclear Repulsion 618.63392750 Eh
Electronic Energy -1305.19029772 Eh
One Electron Energy -2179.93849112 Eh
Two Electron Energy 874.74819340 Eh
Potential Energy -1368.93727691 Eh
Kinetic Energy 682.38090669 Eh
Virial Ratio 2.00611896

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00361 -0.02765 -0.03126
y -0.25818 -0.02026 -0.27844
z 0.87506 -0.12514 0.74993
μ [Debye] 2.03486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.55637022 Eh
Dispersion correction -0.01075487 Eh
Final Single Point Energy -686.48354711 Eh
Nuclear Repulsion 618.6339275 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 0.958314
O1 H2 0.996696
H4 O15 0.958435
H5 O13 0.972907
H6 O17 0.978230
O7 H11 0.972879
O7 H8 0.972675
O9 H12 0.971955
O9 H10 0.974501
O13 H14 0.976895
O15 H16 0.999003
O17 H18 0.958082
O19 H20 0.958601
O19 H21 1.006829
O22 H24 0.959113
O22 H23 1.006817
O25 H27 0.980189
O25 H26 0.972114

Total SCF energy

Value Units
Total Energy -686.55634620 Eh
Nuclear Repulsion 618.58370928 Eh
Electronic Energy -1305.14005547 Eh
One Electron Energy -2179.84065759 Eh
Two Electron Energy 874.70060212 Eh
Potential Energy -1368.93836357 Eh
Kinetic Energy 682.38201737 Eh
Virial Ratio 2.00611729

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00059 -0.02822 -0.02881
y -0.25424 -0.02227 -0.27651
z 0.86978 -0.12412 0.74566
μ [Debye] 2.02276

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.5563462 Eh
Dispersion correction -0.01075191 Eh
Final Single Point Energy -686.48354941 Eh
Nuclear Repulsion 618.58370928 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 0.958314
O1 H2 0.996696
H4 O15 0.958435
H5 O13 0.972907
H6 O17 0.978230
O7 H11 0.972879
O7 H8 0.972675
O9 H12 0.971955
O9 H10 0.974501
O13 H14 0.976895
O15 H16 0.999003
O17 H18 0.958082
O19 H20 0.958601
O19 H21 1.006829
O22 H24 0.959113
O22 H23 1.006817
O25 H27 0.980189
O25 H26 0.972114

Total SCF energy

Value Units
Total Energy -686.55635356 Eh
Nuclear Repulsion 618.58370928 Eh
Electronic Energy -1305.14006284 Eh
One Electron Energy -2179.84101411 Eh
Two Electron Energy 874.70095127 Eh
Potential Energy -1368.93882161 Eh
Kinetic Energy 682.38246805 Eh
Virial Ratio 2.00611664

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00059 -0.02825 -0.02884
y -0.25424 -0.02234 -0.27658
z 0.86978 -0.12408 0.74571
μ [Debye] 2.02294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.55635356 Eh
Dispersion correction -0.01075191 Eh
Final Single Point Energy -686.48355677 Eh
Nuclear Repulsion 618.58370928 Eh

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