GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF62_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496301
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 0.986862
O1 H3 0.965957
H4 O11 0.957440
O5 H6 0.958832
O5 H9 1.001906
O7 H8 0.977088
O7 H10 0.958071
O11 H12 1.002569
O13 H15 0.972044
O13 H14 0.960261
O16 H18 0.975905
O16 H17 0.967908
O19 H21 0.989834
O19 H20 0.957637

Total SCF energy

Value Units
Total Energy -533.96554409 Eh
Nuclear Repulsion 391.32423239 Eh
Electronic Energy -925.28977647 Eh
One Electron Energy -1515.92135640 Eh
Two Electron Energy 590.63157993 Eh
Potential Energy -1064.74497354 Eh
Kinetic Energy 530.77942946 Eh
Virial Ratio 2.00600271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.67595 0.13744 -0.53851
y 0.18487 -0.02976 0.15512
z -1.92966 0.10507 -1.82458
μ [Debye] 4.85154

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96554409 Eh
Dispersion correction -0.00728904 Eh
Final Single Point Energy -533.91542112 Eh
Nuclear Repulsion 391.32423239 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 0.986600
O1 H3 0.965777
H4 O11 0.958335
O5 H6 0.958180
O5 H9 1.001681
O7 H8 0.977065
O7 H10 0.957935
O11 H12 1.002182
O13 H15 0.971446
O13 H14 0.959759
O16 H18 0.975918
O16 H17 0.967675
O19 H21 0.989620
O19 H20 0.957961

Total SCF energy

Value Units
Total Energy -533.96556245 Eh
Nuclear Repulsion 391.35822996 Eh
Electronic Energy -925.32379241 Eh
One Electron Energy -1515.99179040 Eh
Two Electron Energy 590.66799798 Eh
Potential Energy -1064.74888060 Eh
Kinetic Energy 530.78331815 Eh
Virial Ratio 2.00599537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.67915 0.13911 -0.54004
y 0.18968 -0.03010 0.15957
z -1.93424 0.10488 -1.82937
μ [Debye] 4.86519

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96556245 Eh
Dispersion correction -0.00728837 Eh
Final Single Point Energy -533.91542541 Eh
Nuclear Repulsion 391.35822996 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 0.986600
O1 H3 0.965777
H4 O11 0.958335
O5 H6 0.958180
O5 H9 1.001681
O7 H8 0.977065
O7 H10 0.957935
O11 H12 1.002182
O13 H15 0.971446
O13 H14 0.959759
O16 H18 0.975918
O16 H17 0.967675
O19 H21 0.989620
O19 H20 0.957961

Total SCF energy

Value Units
Total Energy -533.96557004 Eh
Nuclear Repulsion 391.35822996 Eh
Electronic Energy -925.32380000 Eh
One Electron Energy -1515.99208834 Eh
Two Electron Energy 590.66828834 Eh
Potential Energy -1064.74936499 Eh
Kinetic Energy 530.78379495 Eh
Virial Ratio 2.00599448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.67915 0.13916 -0.53999
y 0.18968 -0.03014 0.15954
z -1.93424 0.10490 -1.82934
μ [Debye] 4.86510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96557004 Eh
Dispersion correction -0.00728837 Eh
Final Single Point Energy -533.91543299 Eh
Nuclear Repulsion 391.35822996 Eh

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