GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF106_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496171
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 H2 0.975727
O1 H3 0.969946
H4 O11 0.961613
O5 H6 1.008758
O5 H9 0.958584
O7 H10 0.962095
O7 H8 0.997302
O11 H12 0.970685
O13 H15 0.975855
O13 H14 0.958386
O16 H17 0.957285
O16 H18 0.979121
O19 H20 0.982033
O19 H21 0.959179

Total SCF energy

Value Units
Total Energy -533.96221613 Eh
Nuclear Repulsion 388.39189603 Eh
Electronic Energy -922.35411217 Eh
One Electron Energy -1510.06175667 Eh
Two Electron Energy 587.70764450 Eh
Potential Energy -1064.74485606 Eh
Kinetic Energy 530.78263993 Eh
Virial Ratio 2.00599035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.24451 -0.15608 1.08843
y 0.36426 -0.11029 0.25397
z 1.22885 0.00376 1.23261
μ [Debye] 4.22926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96221613 Eh
Dispersion correction -0.00713261 Eh
Final Single Point Energy -533.91288016 Eh
Nuclear Repulsion 388.39189603 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 0.975895
O1 H3 0.970013
H4 O11 0.961712
O5 H6 1.008773
O5 H9 0.958589
O7 H10 0.961661
O7 H8 0.997253
O11 H12 0.970600
O13 H15 0.976300
O13 H14 0.957848
O16 H17 0.957086
O16 H18 0.978941
O19 H20 0.981943
O19 H21 0.958441

Total SCF energy

Value Units
Total Energy -533.96217302 Eh
Nuclear Repulsion 388.38583783 Eh
Electronic Energy -922.34801085 Eh
One Electron Energy -1510.04674952 Eh
Two Electron Energy 587.69873867 Eh
Potential Energy -1064.74840982 Eh
Kinetic Energy 530.78623679 Eh
Virial Ratio 2.00598346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.24945 -0.15736 1.09210
y 0.36163 -0.11085 0.25079
z 1.23036 0.00276 1.23312
μ [Debye] 4.23509

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96217302 Eh
Dispersion correction -0.00713165 Eh
Final Single Point Energy -533.91288053 Eh
Nuclear Repulsion 388.38583783 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 0.975895
O1 H3 0.970013
H4 O11 0.961712
O5 H6 1.008773
O5 H9 0.958589
O7 H10 0.961661
O7 H8 0.997253
O11 H12 0.970600
O13 H15 0.976300
O13 H14 0.957848
O16 H17 0.957086
O16 H18 0.978941
O19 H20 0.981943
O19 H21 0.958441

Total SCF energy

Value Units
Total Energy -533.96217581 Eh
Nuclear Repulsion 388.38583783 Eh
Electronic Energy -922.34801364 Eh
One Electron Energy -1510.04690067 Eh
Two Electron Energy 587.69888703 Eh
Potential Energy -1064.74859220 Eh
Kinetic Energy 530.78641639 Eh
Virial Ratio 2.00598312

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.24945 -0.15742 1.09203
y 0.36163 -0.11083 0.25081
z 1.23036 0.00277 1.23313
μ [Debye] 4.23500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96217581 Eh
Dispersion correction -0.00713165 Eh
Final Single Point Energy -533.91288331 Eh
Nuclear Repulsion 388.38583783 Eh

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