GENERAL INFO

Title: Si_32_P_1_32_O_P_1_32_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488562
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2OSi
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
O1 Si2 1.517525
Si2 N3 1.710244
Si2 N9 1.710673
N3 C8 1.408683
N3 C4 1.404291
C4 H15 1.081028
C4 C5 1.328360
C5 C6 1.497806
C5 H16 1.081766
C6 H17 1.097474
C6 H18 1.095559
C6 C7 1.498109
C7 C8 1.327573
C7 H19 1.081580
C8 H20 1.081429
N9 C10 1.404044
N9 C14 1.408178
C10 H21 1.081227
C10 C11 1.328278
C11 H22 1.081760
C11 C12 1.498064
C12 H24 1.095536
C12 H23 1.097445
C12 C13 1.498243
C13 C14 1.327570
C13 H25 1.081564
C14 H26 1.081545

Total SCF energy

Value Units
Total Energy -860.68226129 Eh
Nuclear Repulsion 953.49768481 Eh
Electronic Energy -1814.17994610 Eh
One Electron Energy -3070.34451575 Eh
Two Electron Energy 1256.16456965 Eh
Potential Energy -1719.54319437 Eh
Kinetic Energy 858.86093308 Eh
Virial Ratio 2.00212063
MP2 Energy -861.91626894 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.55072 0.44442 -0.10630
y 8.59758 -6.87131 1.72627
z 3.68973 -2.94761 0.74212
μ [Debye] 4.78376

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -860.68226129 Eh
Dispersion correction -0.02248859 Eh
Final Single Point Energy -861.93875753 Eh
Nuclear Repulsion 953.49768481 Eh
MP2 Energy -861.91626894 Eh

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