GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF13_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495515
Program: Orca 5.0.3 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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
H1 O8 1.011577
O2 H3 0.962462
O2 H6 0.983912
O4 H7 0.967747
O4 H5 0.958751
O8 H9 1.024534
O8 B16 1.534166
O10 H11 0.962695
O10 H12 0.961275
O13 H14 0.975775
O13 H15 0.961057
B16 F17 1.366396
B16 F19 1.367766
B16 F18 1.427831

Total SCF energy

Value Units
Total Energy -705.40180924 Eh
Nuclear Repulsion 574.29954214 Eh
Electronic Energy -1279.70135139 Eh
One Electron Energy -2122.30675076 Eh
Two Electron Energy 842.60539938 Eh
Potential Energy -1406.57289060 Eh
Kinetic Energy 701.17108136 Eh
Virial Ratio 2.00603380

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.92498 -1.42778 -0.50280
y 9.37165 -9.30139 0.07026
z 10.50844 -8.68068 1.82776
μ [Debye] 4.82168

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.40180924 Eh
Dispersion correction -0.00737307 Eh
Final Single Point Energy -705.34055669 Eh
Nuclear Repulsion 574.29954214 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
H1 O8 1.011802
O2 H3 0.962418
O2 H6 0.983781
O4 H7 0.967763
O4 H5 0.958481
O8 H9 1.024462
O8 B16 1.534108
O10 H11 0.963059
O10 H12 0.961381
O13 H14 0.975951
O13 H15 0.961025
B16 F17 1.366525
B16 F19 1.368009
B16 F18 1.427925

Total SCF energy

Value Units
Total Energy -705.40176280 Eh
Nuclear Repulsion 574.21592726 Eh
Electronic Energy -1279.61769005 Eh
One Electron Energy -2122.14126074 Eh
Two Electron Energy 842.52357069 Eh
Potential Energy -1406.57212234 Eh
Kinetic Energy 701.17035954 Eh
Virial Ratio 2.00603477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.92056 -1.42640 -0.50585
y 9.37916 -9.30808 0.07108
z 10.49639 -8.66759 1.82881
μ [Debye] 4.82638

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.4017628 Eh
Dispersion correction -0.00737094 Eh
Final Single Point Energy -705.34055685 Eh
Nuclear Repulsion 574.21592726 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
H1 O8 1.011802
O2 H3 0.962418
O2 H6 0.983781
O4 H7 0.967763
O4 H5 0.958481
O8 H9 1.024462
O8 B16 1.534108
O10 H11 0.963059
O10 H12 0.961381
O13 H14 0.975951
O13 H15 0.961025
B16 F17 1.366525
B16 F19 1.368009
B16 F18 1.427925

Total SCF energy

Value Units
Total Energy -705.40175829 Eh
Nuclear Repulsion 574.21592726 Eh
Electronic Energy -1279.61768555 Eh
One Electron Energy -2122.14106505 Eh
Two Electron Energy 842.52337950 Eh
Potential Energy -1406.57182556 Eh
Kinetic Energy 701.17006726 Eh
Virial Ratio 2.00603518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.92056 -1.42646 -0.50590
y 9.37916 -9.30804 0.07112
z 10.49639 -8.66763 1.82877
μ [Debye] 4.82633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.40175829 Eh
Dispersion correction -0.00737094 Eh
Final Single Point Energy -705.34055235 Eh
Nuclear Repulsion 574.21592726 Eh

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