GENERAL INFO

Title: Si_16_P_1_16_F_P_1_16_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488342
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2Si
Calculation type: Geometry optimization
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
C1 N2 1.445345
C1 H10 1.087186
C1 H12 1.094852
C1 H11 1.095472
N2 Si4 1.700204
N2 C3 1.445427
C3 H15 1.089079
C3 H13 1.095016
C3 H14 1.095399
Si4 F5 1.613117
Si4 N7 1.699796
Si4 F6 1.612685
N7 C9 1.445223
N7 C8 1.445025
C8 H16 1.095403
C8 H18 1.087083
C8 H17 1.094973
C9 H21 1.089371
C9 H19 1.095431
C9 H20 1.095037

Total SCF energy

Value Units
Total Energy -757.22391639 Eh
Nuclear Repulsion 631.80000111 Eh
Electronic Energy -1389.02391750 Eh
One Electron Energy -2299.76438041 Eh
Two Electron Energy 910.74046291 Eh
Potential Energy -1510.29112237 Eh
Kinetic Energy 753.06720598 Eh
Virial Ratio 2.00551971

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.71437 -0.66171 0.05266
y -7.91428 7.34761 -0.56667
z -11.64902 10.82322 -0.82580
μ [Debye] 2.54919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -757.22391639 Eh
Dispersion correction -0.01091947 Eh
Final Single Point Energy -757.19450886 Eh
Nuclear Repulsion 631.80000111 Eh

Report data Creative Commons License
This HTML file Creative Commons License