GENERAL INFO

Title: /fia Fbbr3_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4559
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: BBr3F
Calculation type: Geometry optimization
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
B1 Br3 2.072171
B1 Br2 2.069351
B1 Br4 2.063483
B1 F5 1.371102

Solvation input

CPCM Dielectric -0.07117473Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
B 2.3040
Br 2.2200
F 1.7640

Total SCF energy

Value Units
Total Energy -7848.14006630 Eh
Nuclear Repulsion 1045.61054240 Eh
Electronic Energy -8893.75060870 Eh
One Electron Energy -13031.40293694 Eh
Two Electron Energy 4137.65232824 Eh
Potential Energy -15684.89538813 Eh
Kinetic Energy 7836.75532183 Eh
Virial Ratio 2.00145274

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -1.03022 1.11192 0.08170
y 1.56574 -1.71930 -0.15357
z 1.93586 -2.14242 -0.20656
μ [Debye] 0.68640

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -7848.1400663 Eh
Final Single Point Energy -7848.38235724
CPCM Dielectric -0.07117473 Eh
Nuclear Repulsion 1045.6105424 Eh

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