GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF133_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497512
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 0.997061
O1 H2 0.961054
H4 O9 1.008627
H5 O13 0.961353
H6 O17 0.978022
O7 H11 0.959184
O7 H8 0.973528
O9 H10 1.037165
O9 H12 1.037510
O13 H14 0.997666
O15 H16 0.962547
O15 H28 1.006961
O17 H18 0.959140
O19 H20 0.982309
O19 H21 0.959975
O22 H23 0.975673
O22 H24 0.960212
O25 H27 0.985048
O25 H26 0.960811

Total SCF energy

Value Units
Total Energy -686.93609049 Eh
Nuclear Repulsion 613.81988822 Eh
Electronic Energy -1300.75597871 Eh
One Electron Energy -2157.03217023 Eh
Two Electron Energy 856.27619152 Eh
Potential Energy -1369.66204451 Eh
Kinetic Energy 682.72595402 Eh
Virial Ratio 2.00616666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.10929 -0.08979 0.01950
y -1.34417 0.75146 -0.59271
z -1.53632 0.51930 -1.01702
μ [Debye] 2.99244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93609049 Eh
Dispersion correction -0.01001336 Eh
Final Single Point Energy -686.86948563 Eh
Nuclear Repulsion 613.81988822 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 0.997063
O1 H2 0.961038
H4 O9 1.008690
H5 O13 0.961377
H6 O17 0.978085
O7 H11 0.958948
O7 H8 0.973434
O9 H10 1.037592
O9 H12 1.037401
O13 H14 0.997385
O15 H16 0.962580
O15 H28 1.007074
O17 H18 0.959050
O19 H20 0.982416
O19 H21 0.959809
O22 H23 0.975887
O22 H24 0.959139
O25 H27 0.985000
O25 H26 0.960475

Total SCF energy

Value Units
Total Energy -686.93608210 Eh
Nuclear Repulsion 613.80886056 Eh
Electronic Energy -1300.74494266 Eh
One Electron Energy -2157.00979944 Eh
Two Electron Energy 856.26485678 Eh
Potential Energy -1369.66499427 Eh
Kinetic Energy 682.72891217 Eh
Virial Ratio 2.00616228

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.11076 -0.09134 0.01941
y -1.35251 0.75173 -0.60078
z -1.54136 0.52030 -1.02106
μ [Debye] 3.01165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.9360821 Eh
Dispersion correction -0.01001284 Eh
Final Single Point Energy -686.86948963 Eh
Nuclear Repulsion 613.80886056 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 0.997063
O1 H2 0.961038
H4 O9 1.008690
H5 O13 0.961377
H6 O17 0.978085
O7 H11 0.958948
O7 H8 0.973434
O9 H10 1.037592
O9 H12 1.037401
O13 H14 0.997385
O15 H16 0.962580
O15 H28 1.007074
O17 H18 0.959050
O19 H20 0.982416
O19 H21 0.959809
O22 H23 0.975887
O22 H24 0.959139
O25 H27 0.985000
O25 H26 0.960475

Total SCF energy

Value Units
Total Energy -686.93607045 Eh
Nuclear Repulsion 613.80886056 Eh
Electronic Energy -1300.74493101 Eh
One Electron Energy -2157.00907697 Eh
Two Electron Energy 856.26414596 Eh
Potential Energy -1369.66424937 Eh
Kinetic Energy 682.72817892 Eh
Virial Ratio 2.00616335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.11076 -0.09136 0.01940
y -1.35251 0.75170 -0.60082
z -1.54136 0.52031 -1.02105
μ [Debye] 3.01168

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.93607045 Eh
Dispersion correction -0.01001284 Eh
Final Single Point Energy -686.86947799 Eh
Nuclear Repulsion 613.80886056 Eh

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