GENERAL INFO

Title: Si_27_P_1_27_O_P_1_27_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488490
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2OSi
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 H10 1.005848
N1 H9 1.004791
N1 Si2 1.679038
Si2 N3 1.729012
Si2 O8 1.514945
N3 C4 1.383198
N3 C7 1.381909
C4 C5 1.359363
C4 H11 1.077354
C5 H12 1.077510
C5 C6 1.423709
C6 C7 1.359548
C6 H13 1.077747
C7 H14 1.077375

Total SCF energy

Value Units
Total Energy -629.19695484 Eh
Nuclear Repulsion 423.33870517 Eh
Electronic Energy -1052.53566001 Eh
One Electron Energy -1703.90533757 Eh
Two Electron Energy 651.36967756 Eh
Potential Energy -1257.17095712 Eh
Kinetic Energy 627.97400228 Eh
Virial Ratio 2.00194746
MP2 Energy -629.93133947 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.60365 2.67065 0.06701
y -4.34505 2.55389 -1.79116
z 1.45732 -0.77025 0.68707
μ [Debye] 4.87920

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -629.19695484 Eh
Dispersion correction -0.01098989 Eh
Final Single Point Energy -629.94232935 Eh
Nuclear Repulsion 423.33870517 Eh
MP2 Energy -629.93133947 Eh

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