GENERAL INFO

Title: Si_31_P_1_31_O_P_1_31_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488549
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2OSi
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
F1 N2 1.368186
N2 Si4 1.810443
N2 F3 1.395080
Si4 O11 1.511785
Si4 N5 1.694329
N5 C6 1.409504
N5 C10 1.412811
C6 H12 1.079835
C6 C7 1.326732
C7 C8 1.496046
C7 H13 1.081653
C8 H15 1.095398
C8 C9 1.496299
C8 H14 1.097045
C9 C10 1.326490
C9 H16 1.081621
C10 H17 1.081341

Total SCF energy

Value Units
Total Energy -866.37267631 Eh
Nuclear Repulsion 711.01346901 Eh
Electronic Energy -1577.38614532 Eh
One Electron Energy -2606.14109957 Eh
Two Electron Energy 1028.75495425 Eh
Potential Energy -1728.33200847 Eh
Kinetic Energy 861.95933216 Eh
Virial Ratio 2.00512013

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.12502 18.49942 -1.62561
y 1.74076 -2.07967 -0.33891
z 0.80713 -1.46245 -0.65532
μ [Debye] 4.53759

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -866.37267631 Eh
Dispersion correction -0.0099008 Eh
Final Single Point Energy -866.35114065 Eh
Nuclear Repulsion 711.01346901 Eh

Report data Creative Commons License
This HTML file Creative Commons License