GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF89_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495817
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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
B1 F3 1.411052
B1 F2 1.366713
B1 O5 1.517809
B1 F4 1.390395
O5 H6 1.035245
O5 H7 1.039540
H8 O16 0.960303
H9 O18 0.958844
O10 H11 0.958303
O10 H14 0.980965
O12 H13 0.972231
O12 H15 0.992338
O16 H17 0.999427
O18 H19 0.968393
O20 H21 0.961835
O20 H22 0.961313
O23 H25 0.961825
O23 H24 0.982695
O26 H27 0.965977
O26 H28 0.962387

Total SCF energy

Value Units
Total Energy -934.26151794 Eh
Nuclear Repulsion 950.10536037 Eh
Electronic Energy -1884.36687830 Eh
One Electron Energy -3187.91888457 Eh
Two Electron Energy 1303.55200627 Eh
Potential Energy -1862.88623038 Eh
Kinetic Energy 928.62471245 Eh
Virial Ratio 2.00607006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.62842 -3.64385 -1.01543
y 12.60739 -11.93803 0.66936
z 12.02579 -11.18411 0.84168
μ [Debye] 3.75943

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.26151794 Eh
Dispersion correction -0.0118775 Eh
Final Single Point Energy -934.17715076 Eh
Nuclear Repulsion 950.10536037 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
B1 F3 1.410995
B1 F2 1.366699
B1 O5 1.517739
B1 F4 1.390460
O5 H6 1.035245
O5 H7 1.039640
H8 O16 0.960324
H9 O18 0.958947
O10 H11 0.958404
O10 H14 0.981032
O12 H13 0.972250
O12 H15 0.992381
O16 H17 0.999457
O18 H19 0.968321
O20 H21 0.961854
O20 H22 0.961291
O23 H25 0.961897
O23 H24 0.982633
O26 H27 0.965930
O26 H28 0.962412

Total SCF energy

Value Units
Total Energy -934.26152323 Eh
Nuclear Repulsion 950.09971635 Eh
Electronic Energy -1884.36123958 Eh
One Electron Energy -3187.90804680 Eh
Two Electron Energy 1303.54680722 Eh
Potential Energy -1862.88555439 Eh
Kinetic Energy 928.62403116 Eh
Virial Ratio 2.00607080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.62406 -3.64245 -1.01839
y 12.61818 -11.94281 0.67537
z 12.03017 -11.18714 0.84303
μ [Debye] 3.77346

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.26152323 Eh
Dispersion correction -0.01187798 Eh
Final Single Point Energy -934.17715181 Eh
Nuclear Repulsion 950.09971635 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
B1 F3 1.410995
B1 F2 1.366699
B1 O5 1.517739
B1 F4 1.390460
O5 H6 1.035245
O5 H7 1.039640
H8 O16 0.960324
H9 O18 0.958947
O10 H11 0.958404
O10 H14 0.981032
O12 H13 0.972250
O12 H15 0.992381
O16 H17 0.999457
O18 H19 0.968321
O20 H21 0.961854
O20 H22 0.961291
O23 H25 0.961897
O23 H24 0.982633
O26 H27 0.965930
O26 H28 0.962412

Total SCF energy

Value Units
Total Energy -934.26152889 Eh
Nuclear Repulsion 950.09971635 Eh
Electronic Energy -1884.36124524 Eh
One Electron Energy -3187.90794621 Eh
Two Electron Energy 1303.54670097 Eh
Potential Energy -1862.88551198 Eh
Kinetic Energy 928.62398309 Eh
Virial Ratio 2.00607086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.62406 -3.64256 -1.01850
y 12.61818 -11.94268 0.67551
z 12.03017 -11.18706 0.84311
μ [Debye] 3.77394

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.26152889 Eh
Dispersion correction -0.01187798 Eh
Final Single Point Energy -934.17715747 Eh
Nuclear Repulsion 950.09971635 Eh

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