GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF13_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495731
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 O5 1.497105
B1 F2 1.412407
B1 F4 1.363124
B1 F3 1.410163
O5 H6 1.054583
O5 H7 1.026605
H8 O16 0.972769
H9 O18 0.959078
O10 H14 0.995015
O10 H11 0.959034
O12 H15 0.979953
O12 H13 0.979260
O16 H17 0.962438
O18 H19 0.972987
O20 H22 0.959389
O20 H21 0.994217
O23 H24 0.960776
O23 H25 0.964710
O26 H28 0.967668
O26 H27 0.971348

Total SCF energy

Value Units
Total Energy -934.26941090 Eh
Nuclear Repulsion 955.95024530 Eh
Electronic Energy -1890.21965620 Eh
One Electron Energy -3199.76528647 Eh
Two Electron Energy 1309.54563027 Eh
Potential Energy -1862.88937477 Eh
Kinetic Energy 928.61996387 Eh
Virial Ratio 2.00608370

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.31454 7.39847 -0.91608
y 16.17446 -15.46278 0.71168
z 4.42918 -5.17041 -0.74123
μ [Debye] 3.49911

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.2694109 Eh
Dispersion correction -0.01186305 Eh
Final Single Point Energy -934.1809148 Eh
Nuclear Repulsion 955.9502453 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 O5 1.496890
B1 F2 1.412639
B1 F4 1.363332
B1 F3 1.410122
O5 H6 1.054731
O5 H7 1.026804
H8 O16 0.972507
H9 O18 0.959103
O10 H14 0.995021
O10 H11 0.959159
O12 H15 0.979419
O12 H13 0.979075
O16 H17 0.962701
O18 H19 0.972909
O20 H22 0.959290
O20 H21 0.994248
O23 H24 0.960036
O23 H25 0.963684
O26 H28 0.967476
O26 H27 0.971384

Total SCF energy

Value Units
Total Energy -934.26940150 Eh
Nuclear Repulsion 955.96178692 Eh
Electronic Energy -1890.23118842 Eh
One Electron Energy -3199.78891751 Eh
Two Electron Energy 1309.55772910 Eh
Potential Energy -1862.89308489 Eh
Kinetic Energy 928.62368339 Eh
Virial Ratio 2.00607966

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.31691 7.40576 -0.91115
y 16.17250 -15.45893 0.71357
z 4.41526 -5.16052 -0.74526
μ [Debye] 3.49882

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.2694015 Eh
Dispersion correction -0.01186253 Eh
Final Single Point Energy -934.18091825 Eh
Nuclear Repulsion 955.96178692 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 O5 1.496890
B1 F2 1.412639
B1 F4 1.363332
B1 F3 1.410122
O5 H6 1.054731
O5 H7 1.026804
H8 O16 0.972507
H9 O18 0.959103
O10 H14 0.995021
O10 H11 0.959159
O12 H15 0.979419
O12 H13 0.979075
O16 H17 0.962701
O18 H19 0.972909
O20 H22 0.959290
O20 H21 0.994248
O23 H24 0.960036
O23 H25 0.963684
O26 H28 0.967476
O26 H27 0.971384

Total SCF energy

Value Units
Total Energy -934.26938876 Eh
Nuclear Repulsion 955.96178692 Eh
Electronic Energy -1890.23117568 Eh
One Electron Energy -3199.78827314 Eh
Two Electron Energy 1309.55709746 Eh
Potential Energy -1862.89227474 Eh
Kinetic Energy 928.62288598 Eh
Virial Ratio 2.00608051

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.31691 7.40582 -0.91109
y 16.17250 -15.45883 0.71367
z 4.41526 -5.16050 -0.74524
μ [Debye] 3.49883

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -934.26938876 Eh
Dispersion correction -0.01186253 Eh
Final Single Point Energy -934.18090551 Eh
Nuclear Repulsion 955.96178692 Eh

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