GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF83_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498983
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 )
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 1.001743
O1 H3 1.039875
O1 H19 1.041554
H4 O15 0.959688
H5 O13 0.986153
H6 O17 0.959677
O7 H8 0.960361
O7 H11 0.986032
O9 H12 0.960708
O9 H10 0.960790
O13 H14 0.959943
O15 H16 0.959757
O17 H18 0.959520

Total SCF energy

Value Units
Total Energy -458.05314664 Eh
Nuclear Repulsion 270.04138019 Eh
Electronic Energy -728.09452683 Eh
One Electron Energy -1159.34276681 Eh
Two Electron Energy 431.24823998 Eh
Potential Energy -913.37285608 Eh
Kinetic Energy 455.31970944 Eh
Virial Ratio 2.00600334

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00732 -0.28452 -0.29184
y -0.11118 0.00451 -0.10668
z -0.44774 0.00788 -0.43985
μ [Debye] 1.36885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05314664 Eh
Dispersion correction -0.00454489 Eh
Final Single Point Energy -458.01919058 Eh
Nuclear Repulsion 270.04138019 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 1.001752
O1 H3 1.039825
O1 H19 1.041668
H4 O15 0.959581
H5 O13 0.986160
H6 O17 0.959319
O7 H8 0.960429
O7 H11 0.986122
O9 H12 0.960731
O9 H10 0.960845
O13 H14 0.960028
O15 H16 0.959762
O17 H18 0.959709

Total SCF energy

Value Units
Total Energy -458.05314732 Eh
Nuclear Repulsion 270.06959830 Eh
Electronic Energy -728.12274562 Eh
One Electron Energy -1159.39799672 Eh
Two Electron Energy 431.27525110 Eh
Potential Energy -913.37311699 Eh
Kinetic Energy 455.31996967 Eh
Virial Ratio 2.00600276

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.01246 -0.28355 -0.29601
y -0.11293 0.00503 -0.10790
z -0.44835 0.00736 -0.44099
μ [Debye] 1.37759

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05314732 Eh
Dispersion correction -0.00454593 Eh
Final Single Point Energy -458.01918855 Eh
Nuclear Repulsion 270.0695983 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 1.001759
O1 H3 1.039797
O1 H19 1.041919
H4 O15 0.959473
H5 O13 0.986241
H6 O17 0.958873
O7 H8 0.960532
O7 H11 0.986284
O9 H12 0.960769
O9 H10 0.960922
O13 H14 0.960141
O15 H16 0.959783
O17 H18 0.960030

Total SCF energy

Value Units
Total Energy -458.05316090 Eh
Nuclear Repulsion 270.15575193 Eh
Electronic Energy -728.20891284 Eh
One Electron Energy -1159.56766953 Eh
Two Electron Energy 431.35875669 Eh
Potential Energy -913.37381266 Eh
Kinetic Energy 455.32065176 Eh
Virial Ratio 2.00600129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.01833 -0.28135 -0.29969
y -0.12244 0.00702 -0.11542
z -0.44769 0.00568 -0.44201
μ [Debye] 1.38873

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.0531609 Eh
Dispersion correction -0.00454898 Eh
Final Single Point Energy -458.01919269 Eh
Nuclear Repulsion 270.15575193 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 1.001796
O1 H3 1.039815
O1 H19 1.042092
H4 O15 0.959640
H5 O13 0.986309
H6 O17 0.959332
O7 H8 0.960451
O7 H11 0.986342
O9 H12 0.960731
O9 H10 0.960854
O13 H14 0.960023
O15 H16 0.959789
O17 H18 0.959732

Total SCF energy

Value Units
Total Energy -458.05317120 Eh
Nuclear Repulsion 270.22073202 Eh
Electronic Energy -728.27390322 Eh
One Electron Energy -1159.69632892 Eh
Two Electron Energy 431.42242570 Eh
Potential Energy -913.37414334 Eh
Kinetic Energy 455.32097213 Eh
Virial Ratio 2.00600060

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.02102 -0.27959 -0.30061
y -0.12581 0.00835 -0.11746
z -0.44770 0.00489 -0.44282
μ [Debye] 1.39278

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.0531712 Eh
Dispersion correction -0.00455108 Eh
Final Single Point Energy -458.01919588 Eh
Nuclear Repulsion 270.22073202 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 1.001796
O1 H3 1.039815
O1 H19 1.042092
H4 O15 0.959640
H5 O13 0.986309
H6 O17 0.959332
O7 H8 0.960451
O7 H11 0.986342
O9 H12 0.960731
O9 H10 0.960854
O13 H14 0.960023
O15 H16 0.959789
O17 H18 0.959732

Total SCF energy

Value Units
Total Energy -458.05316633 Eh
Nuclear Repulsion 270.22073202 Eh
Electronic Energy -728.27389835 Eh
One Electron Energy -1159.69602874 Eh
Two Electron Energy 431.42213038 Eh
Potential Energy -913.37382833 Eh
Kinetic Energy 455.32066200 Eh
Virial Ratio 2.00600127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.02102 -0.27957 -0.30058
y -0.12581 0.00839 -0.11743
z -0.44770 0.00486 -0.44284
μ [Debye] 1.39278

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05316633 Eh
Dispersion correction -0.00455108 Eh
Final Single Point Energy -458.01919101 Eh
Nuclear Repulsion 270.22073202 Eh

Report data Creative Commons License
This HTML file Creative Commons License