GENERAL INFO

Title: /6H2O/6Agua-solo/basicity/gas CONF67_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498963
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 1.187496
O1 H3 0.992668
O1 H19 0.992062
H2 O9 1.197803
H4 O15 0.960082
H5 O13 0.959611
H6 O17 0.960605
O7 H11 0.961191
O7 H8 0.960219
O9 H10 0.991157
O9 H12 0.991739
O13 H14 0.961149
O15 H16 0.961085
O17 H18 0.959668

Total SCF energy

Value Units
Total Energy -458.05182678 Eh
Nuclear Repulsion 279.24160010 Eh
Electronic Energy -737.29342688 Eh
One Electron Energy -1177.71710925 Eh
Two Electron Energy 440.42368237 Eh
Potential Energy -913.37436141 Eh
Kinetic Energy 455.32253463 Eh
Virial Ratio 2.00599420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.13195 -0.02864 -0.16059
y -0.01162 -0.03395 -0.04557
z 0.01708 0.00524 0.02232
μ [Debye] 0.42809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05182678 Eh
Dispersion correction -0.00473542 Eh
Final Single Point Energy -458.01833287 Eh
Nuclear Repulsion 279.2416001 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 1.187903
O1 H3 0.992439
O1 H19 0.991987
H2 O9 1.197910
H4 O15 0.960351
H5 O13 0.960078
H6 O17 0.960210
O7 H11 0.960469
O7 H8 0.960374
O9 H10 0.991090
O9 H12 0.991575
O13 H14 0.960324
O15 H16 0.960420
O17 H18 0.959999

Total SCF energy

Value Units
Total Energy -458.05183221 Eh
Nuclear Repulsion 279.27593889 Eh
Electronic Energy -737.32777110 Eh
One Electron Energy -1177.78410805 Eh
Two Electron Energy 440.45633695 Eh
Potential Energy -913.37908028 Eh
Kinetic Energy 455.32724807 Eh
Virial Ratio 2.00598379

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.13693 -0.02691 -0.16385
y -0.01128 -0.03299 -0.04426
z 0.01775 0.00490 0.02265
μ [Debye] 0.43522

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05183221 Eh
Dispersion correction -0.00473577 Eh
Final Single Point Energy -458.01833415 Eh
Nuclear Repulsion 279.27593889 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 1.187903
O1 H3 0.992439
O1 H19 0.991987
H2 O9 1.197910
H4 O15 0.960351
H5 O13 0.960078
H6 O17 0.960210
O7 H11 0.960469
O7 H8 0.960374
O9 H10 0.991090
O9 H12 0.991575
O13 H14 0.960324
O15 H16 0.960420
O17 H18 0.959999

Total SCF energy

Value Units
Total Energy -458.05181679 Eh
Nuclear Repulsion 279.27593889 Eh
Electronic Energy -737.32775568 Eh
One Electron Energy -1177.78314736 Eh
Two Electron Energy 440.45539168 Eh
Potential Energy -913.37808994 Eh
Kinetic Energy 455.32627315 Eh
Virial Ratio 2.00598591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.13693 -0.02692 -0.16385
y -0.01128 -0.03298 -0.04426
z 0.01775 0.00491 0.02266
μ [Debye] 0.43523

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -458.05181679 Eh
Dispersion correction -0.00473577 Eh
Final Single Point Energy -458.01831873 Eh
Nuclear Repulsion 279.27593889 Eh

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