GENERAL INFO

Title: Si_30_P_1_30_F_P_1_30_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488535
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8F2N2Si
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
N1 H11 1.005475
N1 H12 1.005897
N1 Si2 1.692511
Si2 F4 1.604904
Si2 N5 1.721068
Si2 F3 1.605403
N5 C10 1.401392
N5 C6 1.401247
C6 C7 1.329351
C6 H13 1.080605
C7 C8 1.499361
C7 H14 1.081847
C8 H16 1.096570
C8 C9 1.498944
C8 H15 1.097525
C9 C10 1.328909
C9 H17 1.081828
C10 H18 1.081675

Total SCF energy

Value Units
Total Energy -792.80521878 Eh
Nuclear Repulsion 647.20428223 Eh
Electronic Energy -1440.00950101 Eh
One Electron Energy -2378.68127961 Eh
Two Electron Energy 938.67177860 Eh
Potential Energy -1584.02842650 Eh
Kinetic Energy 791.22320772 Eh
Virial Ratio 2.00199945
MP2 Energy -793.76580605 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.64202 -12.66736 -0.02533
y 4.65456 -4.01827 0.63630
z -4.27854 3.55340 -0.72514
μ [Debye] 2.45299

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -792.80521878 Eh
Dispersion correction -0.01335172 Eh
Final Single Point Energy -793.77915777 Eh
Nuclear Repulsion 647.20428223 Eh
MP2 Energy -793.76580605 Eh

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