GENERAL INFO

Title: Si_31_P_1_31_O_P_1_31_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488550
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2OSi
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 1.368186
N2 Si4 1.810444
N2 F3 1.395080
Si4 O11 1.511784
Si4 N5 1.694330
N5 C6 1.409504
N5 C10 1.412810
C6 H12 1.079835
C6 C7 1.326732
C7 C8 1.496047
C7 H13 1.081653
C8 H15 1.095398
C8 C9 1.496298
C8 H14 1.097046
C9 C10 1.326490
C9 H16 1.081621
C10 H17 1.081341

Total SCF energy

Value Units
Total Energy -866.35830655 Eh
Nuclear Repulsion 711.16468365 Eh
Electronic Energy -1577.52299021 Eh
One Electron Energy -2606.61781774 Eh
Two Electron Energy 1029.09482753 Eh
Potential Energy -1731.10889185 Eh
Kinetic Energy 864.75058530 Eh
Virial Ratio 2.00185917
MP2 Energy -867.44048581 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.12502 18.30071 -1.82431
y 1.74076 -2.15172 -0.41096
z 0.80713 -1.55621 -0.74908
μ [Debye] 5.12041

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -866.35830655 Eh
Dispersion correction -0.01343454 Eh
Final Single Point Energy -867.45392036 Eh
Nuclear Repulsion 711.16468365 Eh
MP2 Energy -867.44048581 Eh

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