GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF43_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496265
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 0.968940
O1 H3 0.970382
H4 O11 0.958284
O5 H6 0.957732
O5 H9 0.984466
O7 H10 0.986411
O7 H8 0.958111
O11 H12 1.004547
O13 H15 0.966677
O13 H14 0.985890
O16 H18 0.980051
O16 H17 0.959815
O19 H20 0.986915
O19 H21 0.957904

Total SCF energy

Value Units
Total Energy -533.96655308 Eh
Nuclear Repulsion 386.92097181 Eh
Electronic Energy -920.88752489 Eh
One Electron Energy -1507.16256715 Eh
Two Electron Energy 586.27504226 Eh
Potential Energy -1064.74315267 Eh
Kinetic Energy 530.77659960 Eh
Virial Ratio 2.00600997

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.16273 0.03187 0.19460
y 0.05448 -0.07120 -0.01672
z -0.54360 0.04890 -0.49470
μ [Debye] 1.35189

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96655308 Eh
Dispersion correction -0.00724432 Eh
Final Single Point Energy -533.91565779 Eh
Nuclear Repulsion 386.92097181 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 0.968945
O1 H3 0.970185
H4 O11 0.958202
O5 H6 0.957905
O5 H9 0.984129
O7 H10 0.986262
O7 H8 0.958045
O11 H12 1.004566
O13 H15 0.966699
O13 H14 0.985685
O16 H18 0.979691
O16 H17 0.959387
O19 H20 0.987072
O19 H21 0.958104

Total SCF energy

Value Units
Total Energy -533.96647649 Eh
Nuclear Repulsion 386.80097970 Eh
Electronic Energy -920.76745619 Eh
One Electron Energy -1506.92680001 Eh
Two Electron Energy 586.15934383 Eh
Potential Energy -1064.74445221 Eh
Kinetic Energy 530.77797572 Eh
Virial Ratio 2.00600722

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.16686 0.03258 0.19944
y 0.04092 -0.06963 -0.02871
z -0.54947 0.05056 -0.49890
μ [Debye] 1.36763

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96647649 Eh
Dispersion correction -0.00723773 Eh
Final Single Point Energy -533.91565699 Eh
Nuclear Repulsion 386.8009797 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 0.968960
O1 H3 0.969839
H4 O11 0.958183
O5 H6 0.958112
O5 H9 0.983806
O7 H10 0.985958
O7 H8 0.957975
O11 H12 1.004654
O13 H15 0.966714
O13 H14 0.985343
O16 H18 0.979374
O16 H17 0.959018
O19 H20 0.987334
O19 H21 0.958363

Total SCF energy

Value Units
Total Energy -533.96635257 Eh
Nuclear Repulsion 386.56481863 Eh
Electronic Energy -920.53117119 Eh
One Electron Energy -1506.45525435 Eh
Two Electron Energy 585.92408315 Eh
Potential Energy -1064.74416729 Eh
Kinetic Energy 530.77781472 Eh
Virial Ratio 2.00600729

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.17804 0.03203 0.21007
y 0.01803 -0.06567 -0.04763
z -0.52915 0.04703 -0.48213
μ [Debye] 1.34221

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96635257 Eh
Dispersion correction -0.0072278 Eh
Final Single Point Energy -533.91566277 Eh
Nuclear Repulsion 386.56481863 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 0.968918
O1 H3 0.969883
H4 O11 0.958235
O5 H6 0.957911
O5 H9 0.983963
O7 H10 0.985872
O7 H8 0.958012
O11 H12 1.004584
O13 H15 0.966627
O13 H14 0.985339
O16 H18 0.979462
O16 H17 0.959258
O19 H20 0.987267
O19 H21 0.958246

Total SCF energy

Value Units
Total Energy -533.96633692 Eh
Nuclear Repulsion 386.48938484 Eh
Electronic Energy -920.45572176 Eh
One Electron Energy -1506.30202436 Eh
Two Electron Energy 585.84630259 Eh
Potential Energy -1064.74318401 Eh
Kinetic Energy 530.77684709 Eh
Virial Ratio 2.00600910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.18433 0.03071 0.21504
y 0.02143 -0.06566 -0.04423
z -0.53604 0.04786 -0.48819
μ [Debye] 1.36057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96633692 Eh
Dispersion correction -0.00722552 Eh
Final Single Point Energy -533.91566752 Eh
Nuclear Repulsion 386.48938484 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 0.968918
O1 H3 0.969883
H4 O11 0.958235
O5 H6 0.957911
O5 H9 0.983963
O7 H10 0.985872
O7 H8 0.958012
O11 H12 1.004584
O13 H15 0.966627
O13 H14 0.985339
O16 H18 0.979462
O16 H17 0.959258
O19 H20 0.987267
O19 H21 0.958246

Total SCF energy

Value Units
Total Energy -533.96633571 Eh
Nuclear Repulsion 386.48938484 Eh
Electronic Energy -920.45572055 Eh
One Electron Energy -1506.30206068 Eh
Two Electron Energy 585.84634013 Eh
Potential Energy -1064.74310792 Eh
Kinetic Energy 530.77677221 Eh
Virial Ratio 2.00600924

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.18433 0.03064 0.21498
y 0.02143 -0.06581 -0.04438
z -0.53604 0.04791 -0.48813
μ [Debye] 1.36041

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96633571 Eh
Dispersion correction -0.00722552 Eh
Final Single Point Energy -533.9156663 Eh
Nuclear Repulsion 386.48938484 Eh

Report data Creative Commons License
This HTML file Creative Commons License