GENERAL INFO

Title: Si_31_R_1_31_R_1_31_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488553
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2Si
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.325937
N2 F10 1.333872
N2 Si3 1.717896
N4 C9 1.340633
N4 C5 1.341401
C5 C6 1.383109
C5 H11 1.083355
C6 H12 1.084817
C6 C7 1.441570
C7 C8 1.441339
C7 H14 1.120783
C7 H13 1.118165
C8 C9 1.383548
C8 H15 1.084836
C9 H16 1.083711

Total SCF energy

Value Units
Total Energy -790.51323367 Eh
Nuclear Repulsion 597.29376486 Eh
Electronic Energy -1387.80699853 Eh
One Electron Energy -2246.69163229 Eh
Two Electron Energy 858.88463376 Eh
Potential Energy -1579.67055010 Eh
Kinetic Energy 789.15731642 Eh
Virial Ratio 2.00171818
MP2 Energy -791.44857648 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -17.83777 12.87154 -4.96624
y 3.71113 -3.33244 0.37868
z 2.68418 -1.63057 1.05361
μ [Debye] 12.93997

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -790.51323367 Eh
Dispersion correction -0.01256064 Eh
Final Single Point Energy -791.46113711 Eh
Nuclear Repulsion 597.29376486 Eh
MP2 Energy -791.44857648 Eh

Report data Creative Commons License
This HTML file Creative Commons License