GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF26_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497584
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H19O9
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 H3 0.959608
O1 H2 0.970284
H4 O9 1.027040
H5 O13 0.961071
H6 O17 0.975974
O7 H8 0.960979
O7 H11 0.983909
O9 H10 1.043672
O9 H12 1.020521
O13 H14 0.996059
O15 H28 0.960535
O15 H16 0.979434
O17 H18 0.960038
O19 H20 0.978601
O19 H21 0.966667
O22 H23 0.959904
O22 H24 0.959997
O25 H26 0.975862
O25 H27 0.987405

Total SCF energy

Value Units
Total Energy -686.93518386 Eh
Nuclear Repulsion 615.40357667 Eh
Electronic Energy -1302.33876054 Eh
One Electron Energy -2160.10819220 Eh
Two Electron Energy 857.76943166 Eh
Potential Energy -1369.64027069 Eh
Kinetic Energy 682.70508682 Eh
Virial Ratio 2.00619608

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.11438 0.37905 0.26467
y -1.40667 0.65499 -0.75168
z -1.10652 0.06861 -1.03791
μ [Debye] 3.32609

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93518386 Eh
Dispersion correction -0.0105629 Eh
Final Single Point Energy -686.86676691 Eh
Nuclear Repulsion 615.40357667 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 H3 0.959473
O1 H2 0.970366
H4 O9 1.027053
H5 O13 0.961036
H6 O17 0.976027
O7 H8 0.960875
O7 H11 0.983969
O9 H10 1.043671
O9 H12 1.020289
O13 H14 0.996198
O15 H28 0.960560
O15 H16 0.979480
O17 H18 0.960065
O19 H20 0.978600
O19 H21 0.966598
O22 H23 0.959946
O22 H24 0.959832
O25 H26 0.976010
O25 H27 0.987620

Total SCF energy

Value Units
Total Energy -686.93518228 Eh
Nuclear Repulsion 615.35810687 Eh
Electronic Energy -1302.29328915 Eh
One Electron Energy -2160.01400006 Eh
Two Electron Energy 857.72071091 Eh
Potential Energy -1369.63905071 Eh
Kinetic Energy 682.70386844 Eh
Virial Ratio 2.00619788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.12416 0.38154 0.25738
y -1.40125 0.65510 -0.74615
z -1.11508 0.06966 -1.04542
μ [Debye] 3.32955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93518228 Eh
Dispersion correction -0.01056229 Eh
Final Single Point Energy -686.86677163 Eh
Nuclear Repulsion 615.35810687 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 H3 0.959473
O1 H2 0.970366
H4 O9 1.027053
H5 O13 0.961036
H6 O17 0.976027
O7 H8 0.960875
O7 H11 0.983969
O9 H10 1.043671
O9 H12 1.020289
O13 H14 0.996198
O15 H28 0.960560
O15 H16 0.979480
O17 H18 0.960065
O19 H20 0.978600
O19 H21 0.966598
O22 H23 0.959946
O22 H24 0.959832
O25 H26 0.976010
O25 H27 0.987620

Total SCF energy

Value Units
Total Energy -686.93518464 Eh
Nuclear Repulsion 615.35810687 Eh
Electronic Energy -1302.29329151 Eh
One Electron Energy -2160.01428344 Eh
Two Electron Energy 857.72099193 Eh
Potential Energy -1369.63921102 Eh
Kinetic Energy 682.70402638 Eh
Virial Ratio 2.00619765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.12416 0.38162 0.25746
y -1.40125 0.65506 -0.74619
z -1.11508 0.06973 -1.04535
μ [Debye] 3.32950

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93518464 Eh
Dispersion correction -0.01056229 Eh
Final Single Point Energy -686.86677399 Eh
Nuclear Repulsion 615.35810687 Eh

Report data Creative Commons License
This HTML file Creative Commons License