GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF187_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497560
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 0.965820
O1 H2 0.966606
H4 O9 1.055111
H5 O13 0.961942
H6 O17 0.959430
O7 H8 0.960967
O7 H11 0.960485
O9 H12 1.031143
O9 H10 1.007749
O13 H14 0.961931
O15 H16 0.968865
O15 H28 0.982964
O17 H18 0.974420
O19 H20 0.960853
O19 H21 0.999014
O22 H23 0.994622
O22 H24 0.960586
O25 H27 0.982973
O25 H26 0.960953

Total SCF energy

Value Units
Total Energy -686.92691860 Eh
Nuclear Repulsion 590.19626628 Eh
Electronic Energy -1277.12318488 Eh
One Electron Energy -2110.55357649 Eh
Two Electron Energy 833.43039161 Eh
Potential Energy -1369.66534985 Eh
Kinetic Energy 682.73843126 Eh
Virial Ratio 2.00613483

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.95493 0.23273 1.18766
y -0.80752 0.64249 -0.16502
z 0.38464 0.08773 0.47237
μ [Debye] 3.27578

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.9269186 Eh
Dispersion correction -0.00965163 Eh
Final Single Point Energy -686.86371368 Eh
Nuclear Repulsion 590.19626628 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 0.965729
O1 H2 0.966565
H4 O9 1.055075
H5 O13 0.961765
H6 O17 0.959319
O7 H8 0.960199
O7 H11 0.959906
O9 H12 1.031142
O9 H10 1.007746
O13 H14 0.961697
O15 H16 0.968790
O15 H28 0.982791
O17 H18 0.974405
O19 H20 0.960858
O19 H21 0.998898
O22 H23 0.994458
O22 H24 0.960490
O25 H27 0.982806
O25 H26 0.960352

Total SCF energy

Value Units
Total Energy -686.92689042 Eh
Nuclear Repulsion 590.19185400 Eh
Electronic Energy -1277.11874443 Eh
One Electron Energy -2110.54010442 Eh
Two Electron Energy 833.42135999 Eh
Potential Energy -1369.67274725 Eh
Kinetic Energy 682.74585683 Eh
Virial Ratio 2.00612385

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.95578 0.23248 1.18827
y -0.81675 0.64425 -0.17249
z 0.38570 0.08717 0.47287
μ [Debye] 3.28014

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.92689042 Eh
Dispersion correction -0.00965059 Eh
Final Single Point Energy -686.86371388 Eh
Nuclear Repulsion 590.191854 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 0.965729
O1 H2 0.966565
H4 O9 1.055075
H5 O13 0.961765
H6 O17 0.959319
O7 H8 0.960199
O7 H11 0.959906
O9 H12 1.031142
O9 H10 1.007746
O13 H14 0.961697
O15 H16 0.968790
O15 H28 0.982791
O17 H18 0.974405
O19 H20 0.960858
O19 H21 0.998898
O22 H23 0.994458
O22 H24 0.960490
O25 H27 0.982806
O25 H26 0.960352

Total SCF energy

Value Units
Total Energy -686.92687445 Eh
Nuclear Repulsion 590.19185400 Eh
Electronic Energy -1277.11872845 Eh
One Electron Energy -2110.53911549 Eh
Two Electron Energy 833.42038704 Eh
Potential Energy -1369.67172601 Eh
Kinetic Energy 682.74485157 Eh
Virial Ratio 2.00612531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.95578 0.23251 1.18829
y -0.81675 0.64421 -0.17254
z 0.38570 0.08715 0.47285
μ [Debye] 3.28019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.92687445 Eh
Dispersion correction -0.00965059 Eh
Final Single Point Energy -686.8636979 Eh
Nuclear Repulsion 590.191854 Eh

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