GENERAL INFO

Title: C_27_P_1_27_O_P_1_27_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487013
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6N2O
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 H9 1.004942
N1 H10 1.003942
N1 C2 1.359667
C2 N3 1.405996
C2 O8 1.203094
N3 C4 1.378848
N3 C7 1.374436
C4 H11 1.076700
C4 C5 1.360246
C5 C6 1.423698
C5 H12 1.077692
C6 C7 1.360012
C6 H13 1.077356
C7 H14 1.075786

Total SCF energy

Value Units
Total Energy -378.07772281 Eh
Nuclear Repulsion 356.60961158 Eh
Electronic Energy -734.68733440 Eh
One Electron Energy -1219.64463950 Eh
Two Electron Energy 484.95730511 Eh
Potential Energy -753.45442349 Eh
Kinetic Energy 375.37670067 Eh
Virial Ratio 2.00719550

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.70373 1.96044 0.25670
y -2.78741 1.75561 -1.03180
z 1.57385 -0.74707 0.82677
μ [Debye] 3.42348

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -378.07772281 Eh
Dispersion correction -0.00721821 Eh
Final Single Point Energy -378.0597123 Eh
Nuclear Repulsion 356.60961158 Eh

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