GENERAL INFO

Title: Si_16_P_1_16_F_P_1_16_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488343
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2Si
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 0

Bond distances

Atom1 Atom2 Distance
C1 N2 1.445345
C1 H10 1.087186
C1 H12 1.094852
C1 H11 1.095472
N2 Si4 1.700205
N2 C3 1.445427
C3 H15 1.089078
C3 H13 1.095017
C3 H14 1.095399
Si4 F5 1.613117
Si4 N7 1.699797
Si4 F6 1.612684
N7 C9 1.445224
N7 C8 1.445025
C8 H16 1.095403
C8 H18 1.087083
C8 H17 1.094973
C9 H21 1.089372
C9 H19 1.095431
C9 H20 1.095036

Total SCF energy

Value Units
Total Energy -757.17657127 Eh
Nuclear Repulsion 631.74431916 Eh
Electronic Energy -1388.92089043 Eh
One Electron Energy -2300.03966677 Eh
Two Electron Energy 911.11877634 Eh
Potential Energy -1512.85779825 Eh
Kinetic Energy 755.68122698 Eh
Virial Ratio 2.00197880
MP2 Energy -758.09206381 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.71437 -0.65969 0.05468
y -7.91428 7.31346 -0.60082
z -11.64902 10.77176 -0.87725
μ [Debye] 2.70621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -757.17657127 Eh
Dispersion correction -0.01328537 Eh
Final Single Point Energy -758.10534918 Eh
Nuclear Repulsion 631.74431916 Eh
MP2 Energy -758.09206381 Eh

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