GENERAL INFO

Title: /9H2O/9Agua-solo/basicity/gas CONF156_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497538
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 0.971527
O1 H2 0.959023
H4 O9 1.044120
H5 O13 0.959129
H6 O17 0.959278
O7 H11 0.959771
O7 H8 0.960591
O9 H12 1.042977
O9 H10 1.010221
O13 H14 0.969758
O15 H16 0.985678
O15 H28 0.989451
O17 H18 0.967164
O19 H21 0.961575
O19 H20 0.997534
O22 H23 0.959927
O22 H24 0.959636
O25 H26 0.986241
O25 H27 0.991130

Total SCF energy

Value Units
Total Energy -686.92729370 Eh
Nuclear Repulsion 588.21217143 Eh
Electronic Energy -1275.13946513 Eh
One Electron Energy -2106.59425797 Eh
Two Electron Energy 831.45479284 Eh
Potential Energy -1369.64695118 Eh
Kinetic Energy 682.71965748 Eh
Virial Ratio 2.00616305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55782 -0.10569 0.45214
y -0.35317 0.47730 0.12413
z 0.16180 -0.06954 0.09226
μ [Debye] 1.21461

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.9272937 Eh
Dispersion correction -0.00958288 Eh
Final Single Point Energy -686.86174949 Eh
Nuclear Repulsion 588.21217143 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 0.971664
O1 H2 0.959093
H4 O9 1.043935
H5 O13 0.958974
H6 O17 0.959170
O7 H11 0.959781
O7 H8 0.959528
O9 H12 1.043020
O9 H10 1.010256
O13 H14 0.969857
O15 H16 0.985753
O15 H28 0.989475
O17 H18 0.967166
O19 H21 0.961519
O19 H20 0.997513
O22 H23 0.959473
O22 H24 0.959513
O25 H26 0.986364
O25 H27 0.991205

Total SCF energy

Value Units
Total Energy -686.92732174 Eh
Nuclear Repulsion 588.29865723 Eh
Electronic Energy -1275.22597897 Eh
One Electron Energy -2106.76402991 Eh
Two Electron Energy 831.53805094 Eh
Potential Energy -1369.65082725 Eh
Kinetic Energy 682.72350551 Eh
Virial Ratio 2.00615742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55249 -0.10461 0.44787
y -0.33892 0.47504 0.13612
z 0.15772 -0.06908 0.08865
μ [Debye] 1.21097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.92732174 Eh
Dispersion correction -0.0095855 Eh
Final Single Point Energy -686.86174968 Eh
Nuclear Repulsion 588.29865723 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 0.971664
O1 H2 0.959093
H4 O9 1.043935
H5 O13 0.958974
H6 O17 0.959170
O7 H11 0.959781
O7 H8 0.959528
O9 H12 1.043020
O9 H10 1.010256
O13 H14 0.969857
O15 H16 0.985753
O15 H28 0.989475
O17 H18 0.967166
O19 H21 0.961519
O19 H20 0.997513
O22 H23 0.959473
O22 H24 0.959513
O25 H26 0.986364
O25 H27 0.991205

Total SCF energy

Value Units
Total Energy -686.92730794 Eh
Nuclear Repulsion 588.29865723 Eh
Electronic Energy -1275.22596517 Eh
One Electron Energy -2106.76321961 Eh
Two Electron Energy 831.53725444 Eh
Potential Energy -1369.64993956 Eh
Kinetic Energy 682.72263162 Eh
Virial Ratio 2.00615869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55249 -0.10466 0.44783
y -0.33892 0.47509 0.13617
z 0.15772 -0.06906 0.08866
μ [Debye] 1.21091

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -686.92730794 Eh
Dispersion correction -0.0095855 Eh
Final Single Point Energy -686.86173588 Eh
Nuclear Repulsion 588.29865723 Eh

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