GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF41_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496261
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 0.995990
O1 H3 0.959511
H4 O11 0.959055
O5 H9 0.998032
O5 H6 0.958776
O7 H10 0.973005
O7 H8 0.957908
O11 H12 0.991298
O13 H15 0.960412
O13 H14 0.982498
O16 H17 0.965575
O16 H18 0.970100
O19 H21 0.980301
O19 H20 0.966950

Total SCF energy

Value Units
Total Energy -533.96605679 Eh
Nuclear Repulsion 394.24421475 Eh
Electronic Energy -928.21027154 Eh
One Electron Energy -1521.60475071 Eh
Two Electron Energy 593.39447917 Eh
Potential Energy -1064.73423197 Eh
Kinetic Energy 530.76817518 Eh
Virial Ratio 2.00602501

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.93731 -0.12125 0.81606
y -0.84544 0.09406 -0.75138
z -1.16662 0.02618 -1.14044
μ [Debye] 4.04389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96605679 Eh
Dispersion correction -0.00750844 Eh
Final Single Point Energy -533.91553924 Eh
Nuclear Repulsion 394.24421475 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 0.995969
O1 H3 0.958745
H4 O11 0.958566
O5 H9 0.998048
O5 H6 0.958522
O7 H10 0.972975
O7 H8 0.958063
O11 H12 0.991510
O13 H15 0.960973
O13 H14 0.982365
O16 H17 0.965589
O16 H18 0.970466
O19 H21 0.980571
O19 H20 0.967001

Total SCF energy

Value Units
Total Energy -533.96606887 Eh
Nuclear Repulsion 394.25292704 Eh
Electronic Energy -928.21899590 Eh
One Electron Energy -1521.62419125 Eh
Two Electron Energy 593.40519535 Eh
Potential Energy -1064.73425056 Eh
Kinetic Energy 530.76818170 Eh
Virial Ratio 2.00602502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.93200 -0.11770 0.81430
y -0.84445 0.09241 -0.75205
z -1.16335 0.02519 -1.13817
μ [Debye] 4.03825

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96606887 Eh
Dispersion correction -0.00750859 Eh
Final Single Point Energy -533.91554386 Eh
Nuclear Repulsion 394.25292704 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 0.995969
O1 H3 0.958745
H4 O11 0.958566
O5 H9 0.998048
O5 H6 0.958522
O7 H10 0.972975
O7 H8 0.958063
O11 H12 0.991510
O13 H15 0.960973
O13 H14 0.982365
O16 H17 0.965589
O16 H18 0.970466
O19 H21 0.980571
O19 H20 0.967001

Total SCF energy

Value Units
Total Energy -533.96606986 Eh
Nuclear Repulsion 394.25292704 Eh
Electronic Energy -928.21899690 Eh
One Electron Energy -1521.62424980 Eh
Two Electron Energy 593.40525291 Eh
Potential Energy -1064.73430789 Eh
Kinetic Energy 530.76823803 Eh
Virial Ratio 2.00602491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.93200 -0.11766 0.81434
y -0.84445 0.09235 -0.75211
z -1.16335 0.02518 -1.13818
μ [Debye] 4.03839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96606986 Eh
Dispersion correction -0.00750859 Eh
Final Single Point Energy -533.91554485 Eh
Nuclear Repulsion 394.25292704 Eh

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