GENERAL INFO

Title: /7H2O/7H2O-solo/gas CONF69_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496309
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14O7
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 0

Bond distances

Atom1 Atom2 Distance
O1 H2 0.979630
O1 H3 0.969836
H4 O11 0.971252
O5 H9 0.957986
O5 H6 0.982426
O7 H8 0.998751
O7 H10 0.958418
O11 H12 0.965158
O13 H15 0.982410
O13 H14 0.957728
O16 H18 0.958300
O16 H17 0.991177
O19 H21 0.986830
O19 H20 0.958955

Total SCF energy

Value Units
Total Energy -533.96437184 Eh
Nuclear Repulsion 385.41669173 Eh
Electronic Energy -919.38106358 Eh
One Electron Energy -1504.05586967 Eh
Two Electron Energy 584.67480609 Eh
Potential Energy -1064.73902728 Eh
Kinetic Energy 530.77465544 Eh
Virial Ratio 2.00600955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.31860 -0.01939 -0.33800
y 1.03183 -0.07884 0.95299
z -0.30552 0.16705 -0.13847
μ [Debye] 2.59415

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96437184 Eh
Dispersion correction -0.0071959 Eh
Final Single Point Energy -533.91435696 Eh
Nuclear Repulsion 385.41669173 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H2 0.979591
O1 H3 0.969815
H4 O11 0.971241
O5 H9 0.957676
O5 H6 0.982378
O7 H8 0.998640
O7 H10 0.958415
O11 H12 0.965206
O13 H15 0.982361
O13 H14 0.957700
O16 H18 0.958271
O16 H17 0.991264
O19 H21 0.986889
O19 H20 0.958612

Total SCF energy

Value Units
Total Energy -533.96437505 Eh
Nuclear Repulsion 385.43765255 Eh
Electronic Energy -919.40202760 Eh
One Electron Energy -1504.10142844 Eh
Two Electron Energy 584.69940085 Eh
Potential Energy -1064.73970451 Eh
Kinetic Energy 530.77532947 Eh
Virial Ratio 2.00600828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.31934 -0.01914 -0.33848
y 1.02074 -0.07651 0.94424
z -0.29875 0.16630 -0.13245
μ [Debye] 2.57173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96437505 Eh
Dispersion correction -0.00719569 Eh
Final Single Point Energy -533.91435801 Eh
Nuclear Repulsion 385.43765255 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H2 0.979591
O1 H3 0.969815
H4 O11 0.971241
O5 H9 0.957676
O5 H6 0.982378
O7 H8 0.998640
O7 H10 0.958415
O11 H12 0.965206
O13 H15 0.982361
O13 H14 0.957700
O16 H18 0.958271
O16 H17 0.991264
O19 H21 0.986889
O19 H20 0.958612

Total SCF energy

Value Units
Total Energy -533.96438582 Eh
Nuclear Repulsion 385.43765255 Eh
Electronic Energy -919.40203838 Eh
One Electron Energy -1504.10201798 Eh
Two Electron Energy 584.69997961 Eh
Potential Energy -1064.74038379 Eh
Kinetic Energy 530.77599797 Eh
Virial Ratio 2.00600703

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.31934 -0.01914 -0.33848
y 1.02074 -0.07640 0.94435
z -0.29875 0.16624 -0.13251
μ [Debye] 2.57202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.96438582 Eh
Dispersion correction -0.00719569 Eh
Final Single Point Energy -533.91436879 Eh
Nuclear Repulsion 385.43765255 Eh

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