GENERAL INFO

Title: C_29_P_1_29_O_P_1_29_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487038
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H8N2O
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 C2 1.197474
C2 N8 1.393096
C2 N3 1.392632
N3 C4 1.380240
N3 C7 1.385216
C4 C5 1.356771
C4 H13 1.075892
C5 H14 1.077337
C5 C6 1.426440
C6 C7 1.357333
C6 H15 1.077556
C7 H16 1.075960
N8 C9 1.380037
N8 C12 1.384831
C9 C10 1.357105
C9 H17 1.075972
C10 C11 1.426043
C10 H18 1.077349
C11 C12 1.357408
C11 H19 1.077487
C12 H20 1.076016

Total SCF energy

Value Units
Total Energy -531.02719525 Eh
Nuclear Repulsion 657.71637647 Eh
Electronic Energy -1188.74357172 Eh
One Electron Energy -2024.08650160 Eh
Two Electron Energy 835.34292988 Eh
Potential Energy -1060.69872272 Eh
Kinetic Energy 529.67152746 Eh
Virial Ratio 2.00255945
MP2 Energy -532.10099662 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.55425 -0.44116 0.11309
y 2.78974 -2.19195 0.59778
z 3.18102 -2.49386 0.68716
μ [Debye] 2.33281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -531.02719525 Eh
Dispersion correction -0.01458702 Eh
Final Single Point Energy -532.11558363 Eh
Nuclear Repulsion 657.71637647 Eh
MP2 Energy -532.10099662 Eh

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