GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF82_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498981
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H13O6
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 1

Bond distances

Atom1 Atom2 Distance
O1 H2 1.043547
O1 H19 1.001849
O1 H3 1.038896
H4 O15 0.959422
H5 O13 0.960097
H6 O17 0.960854
O7 H8 0.960275
O7 H11 0.986042
O9 H10 0.987335
O9 H12 0.960878
O13 H14 0.959482
O15 H16 0.959490
O17 H18 0.960770

Total SCF energy

Value Units
Total Energy -458.05320062 Eh
Nuclear Repulsion 270.13978432 Eh
Electronic Energy -728.19298494 Eh
One Electron Energy -1159.52109157 Eh
Two Electron Energy 431.32810664 Eh
Potential Energy -913.37455311 Eh
Kinetic Energy 455.32135250 Eh
Virial Ratio 2.00599982

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00359 -0.11888 -0.11529
y 0.13081 0.23111 0.36192
z 0.45637 -0.00411 0.45227
μ [Debye] 1.50122

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05320062 Eh
Dispersion correction -0.00455919 Eh
Final Single Point Energy -458.01917976 Eh
Nuclear Repulsion 270.13978432 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 H2 1.043987
O1 H19 1.001760
O1 H3 1.039413
H4 O15 0.959385
H5 O13 0.959709
H6 O17 0.960856
O7 H8 0.959928
O7 H11 0.985779
O9 H10 0.987087
O9 H12 0.960562
O13 H14 0.959634
O15 H16 0.959613
O17 H18 0.960752

Total SCF energy

Value Units
Total Energy -458.05319549 Eh
Nuclear Repulsion 270.08325305 Eh
Electronic Energy -728.13644855 Eh
One Electron Energy -1159.40897323 Eh
Two Electron Energy 431.27252468 Eh
Potential Energy -913.37512545 Eh
Kinetic Energy 455.32192996 Eh
Virial Ratio 2.00599854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.01777 -0.11881 -0.10104
y 0.14199 0.23013 0.37212
z 0.45529 -0.00500 0.45029
μ [Debye] 1.50685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05319549 Eh
Dispersion correction -0.00455712 Eh
Final Single Point Energy -458.0191826 Eh
Nuclear Repulsion 270.08325305 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 H2 1.043987
O1 H19 1.001760
O1 H3 1.039413
H4 O15 0.959385
H5 O13 0.959709
H6 O17 0.960856
O7 H8 0.959928
O7 H11 0.985779
O9 H10 0.987087
O9 H12 0.960562
O13 H14 0.959634
O15 H16 0.959613
O17 H18 0.960752

Total SCF energy

Value Units
Total Energy -458.05319630 Eh
Nuclear Repulsion 270.08325305 Eh
Electronic Energy -728.13644936 Eh
One Electron Energy -1159.40896199 Eh
Two Electron Energy 431.27251263 Eh
Potential Energy -913.37516766 Eh
Kinetic Energy 455.32197135 Eh
Virial Ratio 2.00599845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.01777 -0.11893 -0.10116
y 0.14199 0.23003 0.37202
z 0.45529 -0.00494 0.45035
μ [Debye] 1.50685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.0531963 Eh
Dispersion correction -0.00455712 Eh
Final Single Point Energy -458.01918341 Eh
Nuclear Repulsion 270.08325305 Eh

Report data Creative Commons License
This HTML file Creative Commons License