GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF44_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495551
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 1.020366
O2 H6 0.960508
O2 H3 0.986392
O4 H5 0.966290
O4 H7 0.958870
O8 B16 1.530465
O8 H9 1.020545
O10 H11 0.960264
O10 H12 0.986421
O13 H15 0.958828
O13 H14 0.966341
B16 F17 1.389288
B16 F19 1.389346
B16 F18 1.376154

Total SCF energy

Value Units
Total Energy -705.39994026 Eh
Nuclear Repulsion 551.90807675 Eh
Electronic Energy -1257.30801701 Eh
One Electron Energy -2078.01798495 Eh
Two Electron Energy 820.70996794 Eh
Potential Energy -1406.59689384 Eh
Kinetic Energy 701.19695358 Eh
Virial Ratio 2.00599402

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00125 -0.00392 -0.00517
y 9.85860 -9.57380 0.28480
z -1.56979 2.78089 1.21109
μ [Debye] 3.16236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.39994026 Eh
Dispersion correction -0.00657443 Eh
Final Single Point Energy -705.33952418 Eh
Nuclear Repulsion 551.90807675 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 1.019841
O2 H6 0.960155
O2 H3 0.986239
O4 H5 0.966502
O4 H7 0.959081
O8 B16 1.529984
O8 H9 1.019878
O10 H11 0.960209
O10 H12 0.986124
O13 H15 0.959072
O13 H14 0.966536
B16 F17 1.389223
B16 F19 1.389101
B16 F18 1.376000

Total SCF energy

Value Units
Total Energy -705.39996677 Eh
Nuclear Repulsion 551.96879661 Eh
Electronic Energy -1257.36876337 Eh
One Electron Energy -2078.13925335 Eh
Two Electron Energy 820.77048997 Eh
Potential Energy -1406.59973350 Eh
Kinetic Energy 701.19976674 Eh
Virial Ratio 2.00599002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00593 -0.00046 -0.00639
y 9.84639 -9.56081 0.28559
z -1.59009 2.79961 1.20952
μ [Debye] 3.15892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.39996677 Eh
Dispersion correction -0.00657518 Eh
Final Single Point Energy -705.33952704 Eh
Nuclear Repulsion 551.96879661 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 1.019841
O2 H6 0.960155
O2 H3 0.986239
O4 H5 0.966502
O4 H7 0.959081
O8 B16 1.529984
O8 H9 1.019878
O10 H11 0.960209
O10 H12 0.986124
O13 H15 0.959072
O13 H14 0.966536
B16 F17 1.389223
B16 F19 1.389101
B16 F18 1.376000

Total SCF energy

Value Units
Total Energy -705.39996875 Eh
Nuclear Repulsion 551.96879661 Eh
Electronic Energy -1257.36876536 Eh
One Electron Energy -2078.13947050 Eh
Two Electron Energy 820.77070515 Eh
Potential Energy -1406.59988709 Eh
Kinetic Energy 701.19991834 Eh
Virial Ratio 2.00598980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00593 -0.00047 -0.00640
y 9.84639 -9.56086 0.28553
z -1.59009 2.79957 1.20948
μ [Debye] 3.15880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -705.39996875 Eh
Dispersion correction -0.00657518 Eh
Final Single Point Energy -705.33952903 Eh
Nuclear Repulsion 551.96879661 Eh

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