GENERAL INFO

Title: Si_31_P_1_31_F_1_P_1_31_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488544
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F3N2Si
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 1

Bond distances

Atom1 Atom2 Distance
F1 N2 1.366219
N2 F3 1.368533
N2 Si4 1.766498
Si4 N6 1.642953
Si4 F5 1.564080
N6 C7 1.430277
N6 C11 1.429346
C7 H12 1.080263
C7 C8 1.324228
C8 C9 1.487792
C8 H13 1.081614
C9 C10 1.486763
C9 H15 1.095834
C9 H14 1.094909
C10 H16 1.081673
C10 C11 1.324755
C11 H17 1.080468

Total SCF energy

Value Units
Total Energy -890.71502865 Eh
Nuclear Repulsion 722.18773460 Eh
Electronic Energy -1612.90276325 Eh
One Electron Energy -2647.46499623 Eh
Two Electron Energy 1034.56223299 Eh
Potential Energy -1779.78155725 Eh
Kinetic Energy 889.06652860 Eh
Virial Ratio 2.00185419
MP2 Energy -891.79264689 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -22.24168 20.75268 -1.48900
y -2.74681 2.95959 0.21279
z 1.75146 -1.56795 0.18351
μ [Debye] 3.85154

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -890.71502865 Eh
Dispersion correction -0.01293421 Eh
Final Single Point Energy -891.80558109 Eh
Nuclear Repulsion 722.1877346 Eh
MP2 Energy -891.79264689 Eh

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