GENERAL INFO

Title: Si_21_P_1_21_O_P_1_21_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488417
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2OSi
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
N1 C2 1.452861
N1 Si4 1.690765
N1 H11 1.007199
C2 H13 1.094307
C2 H12 1.089809
C2 C3 1.519944
C3 H15 1.091975
C3 H14 1.090396
C3 H16 1.090163
Si4 O10 1.522587
Si4 N5 1.695353
N5 C6 1.452104
N5 C8 1.457890
C6 H18 1.093340
C6 C7 1.522479
C6 H17 1.093395
C7 H21 1.090854
C7 H19 1.090251
C7 H20 1.090697
C8 H22 1.095697
C8 C9 1.520614
C8 H23 1.090426
C9 H24 1.089848
C9 H25 1.091069
C9 H26 1.090615

Total SCF energy

Value Units
Total Energy -711.31802677 Eh
Nuclear Repulsion 665.83828337 Eh
Electronic Energy -1377.15631015 Eh
One Electron Energy -2296.67647384 Eh
Two Electron Energy 919.52016369 Eh
Potential Energy -1418.67719673 Eh
Kinetic Energy 707.35916996 Eh
Virial Ratio 2.00559667

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.75858 4.04108 -0.71750
y 7.31000 -5.93225 1.37774
z 4.27340 -3.01109 1.26232
μ [Debye] 5.08768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -711.31802677 Eh
Dispersion correction -0.0143456 Eh
Final Single Point Energy -711.29111715 Eh
Nuclear Repulsion 665.83828337 Eh

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