GENERAL INFO

Title: Si_27_P_1_27_F_P_1_27_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488486
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6F2N2Si
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
N1 H10 1.005479
N1 H11 1.005394
N1 Si2 1.687962
Si2 F3 1.600513
Si2 F4 1.602705
Si2 N5 1.733085
N5 C9 1.380370
N5 C6 1.379897
C6 C7 1.361222
C6 H12 1.077105
C7 C8 1.422095
C7 H13 1.077726
C8 H14 1.077763
C8 C9 1.361227
C9 H15 1.077496

Total SCF energy

Value Units
Total Energy -753.61141827 Eh
Nuclear Repulsion 552.94402342 Eh
Electronic Energy -1306.55544169 Eh
One Electron Energy -2137.83451524 Eh
Two Electron Energy 831.27907355 Eh
Potential Energy -1503.22330935 Eh
Kinetic Energy 749.61189108 Eh
Virial Ratio 2.00533546

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.78279 -7.40989 -0.62710
y 4.98347 -4.42882 0.55465
z 5.03816 -4.31314 0.72502
μ [Debye] 2.81505

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -753.61141827 Eh
Dispersion correction -0.0078707 Eh
Final Single Point Energy -753.59367759 Eh
Nuclear Repulsion 552.94402342 Eh

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