GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF112_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496177
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 H3 0.979990
O1 H2 0.957561
H4 O11 0.958646
O5 H9 0.978968
O5 H6 0.958609
O7 H10 0.974107
O7 H8 0.971479
O11 H12 0.995739
O13 H14 0.959265
O13 H15 0.997335
O16 H17 0.960899
O16 H18 0.970342
O19 H21 0.959535
O19 H20 1.003071

Total SCF energy

Value Units
Total Energy -533.96183265 Eh
Nuclear Repulsion 381.60426532 Eh
Electronic Energy -915.56609796 Eh
One Electron Energy -1496.57836174 Eh
Two Electron Energy 581.01226378 Eh
Potential Energy -1064.75781280 Eh
Kinetic Energy 530.79598015 Eh
Virial Ratio 2.00596435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.25219 0.17663 -0.07556
y 1.35323 -0.10126 1.25197
z 1.06657 -0.11246 0.95411
μ [Debye] 4.00561

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96183265 Eh
Dispersion correction -0.0068431 Eh
Final Single Point Energy -533.91358493 Eh
Nuclear Repulsion 381.60426532 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 0.979865
O1 H2 0.957306
H4 O11 0.958190
O5 H9 0.978985
O5 H6 0.958295
O7 H10 0.974160
O7 H8 0.971132
O11 H12 0.995862
O13 H14 0.959012
O13 H15 0.997339
O16 H17 0.961137
O16 H18 0.970969
O19 H21 0.958928
O19 H20 1.003364

Total SCF energy

Value Units
Total Energy -533.96182478 Eh
Nuclear Repulsion 381.66316367 Eh
Electronic Energy -915.62498845 Eh
One Electron Energy -1496.70004550 Eh
Two Electron Energy 581.07505705 Eh
Potential Energy -1064.76052082 Eh
Kinetic Energy 530.79869604 Eh
Virial Ratio 2.00595919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.25111 0.17706 -0.07405
y 1.35306 -0.10299 1.25008
z 1.06968 -0.11381 0.95587
μ [Debye] 4.00433

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96182478 Eh
Dispersion correction -0.00684332 Eh
Final Single Point Energy -533.91358725 Eh
Nuclear Repulsion 381.66316367 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 0.979865
O1 H2 0.957306
H4 O11 0.958190
O5 H9 0.978985
O5 H6 0.958295
O7 H10 0.974160
O7 H8 0.971132
O11 H12 0.995862
O13 H14 0.959012
O13 H15 0.997339
O16 H17 0.961137
O16 H18 0.970969
O19 H21 0.958928
O19 H20 1.003364

Total SCF energy

Value Units
Total Energy -533.96183295 Eh
Nuclear Repulsion 381.66316367 Eh
Electronic Energy -915.62499662 Eh
One Electron Energy -1496.70040124 Eh
Two Electron Energy 581.07540462 Eh
Potential Energy -1064.76103875 Eh
Kinetic Energy 530.79920580 Eh
Virial Ratio 2.00595824

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.25111 0.17707 -0.07404
y 1.35306 -0.10302 1.25004
z 1.06968 -0.11382 0.95586
μ [Debye] 4.00425

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96183295 Eh
Dispersion correction -0.00684332 Eh
Final Single Point Energy -533.91359542 Eh
Nuclear Repulsion 381.66316367 Eh

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