GENERAL INFO

Title: Si_28_P_1_28_F_P_1_28_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488499
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F4N2Si
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
F1 N2 1.384741
N2 F3 1.384582
N2 Si4 1.802437
Si4 N7 1.713083
Si4 F6 1.587956
Si4 F5 1.586385
N7 C8 1.385504
N7 C11 1.386363
C8 C9 1.358424
C8 H12 1.077169
C9 C10 1.423412
C9 H13 1.077616
C10 C11 1.357923
C10 H14 1.077597
C11 H15 1.077407

Total SCF energy

Value Units
Total Energy -951.64058323 Eh
Nuclear Repulsion 778.47320635 Eh
Electronic Energy -1730.11378959 Eh
One Electron Energy -2864.07182183 Eh
Two Electron Energy 1133.95803224 Eh
Potential Energy -1901.50861645 Eh
Kinetic Energy 949.86803322 Eh
Virial Ratio 2.00186610
MP2 Energy -952.77194065 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.15703 -12.64673 0.51030
y 5.30445 -4.86879 0.43566
z 1.17011 -1.31096 -0.14085
μ [Debye] 1.74266

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -951.64058323 Eh
Dispersion correction -0.01137496 Eh
Final Single Point Energy -952.78331561 Eh
Nuclear Repulsion 778.47320635 Eh
MP2 Energy -952.77194065 Eh

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