GENERAL INFO

Title: Si_14_P_1_14_F_P_1_14_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488319
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8F2N2Si
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 H8 1.093486
C1 H10 1.089589
C1 H9 1.091763
C1 N2 1.446543
N2 Si3 1.696040
N2 H11 1.006754
Si3 F4 1.612651
Si3 N6 1.696006
Si3 F5 1.611677
N6 H12 1.006890
N6 C7 1.446389
C7 H14 1.093539
C7 H15 1.092293
C7 H13 1.088826

Total SCF energy

Value Units
Total Energy -678.82754219 Eh
Nuclear Repulsion 428.62767698 Eh
Electronic Energy -1107.45521917 Eh
One Electron Energy -1790.57603785 Eh
Two Electron Energy 683.12081867 Eh
Potential Energy -1356.36847571 Eh
Kinetic Energy 677.54093352 Eh
Virial Ratio 2.00189894
MP2 Energy -679.55894252 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.10443 1.93020 -0.17424
y 12.72723 -11.72721 1.00002
z 5.50191 -5.08552 0.41639
μ [Debye] 2.78879

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -678.82754219 Eh
Dispersion correction -0.00850762 Eh
Final Single Point Energy -679.56745015 Eh
Nuclear Repulsion 428.62767698 Eh
MP2 Energy -679.55894252 Eh

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