GENERAL INFO

Title: Si_15_P_1_15_O_P_1_15_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488334
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2OSi
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
C1 H8 1.091996
C1 N2 1.449309
C1 H10 1.092088
C1 H9 1.087648
N2 H11 1.005595
N2 Si3 1.690018
Si3 O7 1.522132
Si3 N4 1.694505
N4 C6 1.448895
N4 C5 1.441262
C5 H13 1.088708
C5 H14 1.094456
C5 H12 1.094858
C6 H16 1.094628
C6 H17 1.087895
C6 H15 1.094285

Total SCF energy

Value Units
Total Energy -593.56630005 Eh
Nuclear Repulsion 393.57204653 Eh
Electronic Energy -987.13834658 Eh
One Electron Energy -1596.95764170 Eh
Two Electron Energy 609.81929512 Eh
Potential Energy -1185.99299569 Eh
Kinetic Energy 592.42669564 Eh
Virial Ratio 2.00192362
MP2 Energy -594.25051982 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.60136 2.14584 -0.45552
y 0.34270 -0.15659 0.18611
z 6.40015 -4.28524 2.11491
μ [Debye] 5.51925

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -593.56630005 Eh
Dispersion correction -0.01061917 Eh
Final Single Point Energy -594.261139 Eh
Nuclear Repulsion 393.57204653 Eh
MP2 Energy -594.25051982 Eh

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