GENERAL INFO

Title: C_30_P_1_30_O_P_1_30_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487061
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2O
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 H10 1.005359
N1 C2 1.371546
N1 H11 1.005749
C2 N3 1.389848
C2 O9 1.208542
N3 C8 1.395648
N3 C4 1.398453
C4 H12 1.078649
C4 C5 1.328141
C5 C6 1.499508
C5 H13 1.081453
C6 C7 1.498135
C6 H14 1.097799
C6 H15 1.095408
C7 H16 1.081596
C7 C8 1.329274
C8 H17 1.080148

Total SCF energy

Value Units
Total Energy -417.29111366 Eh
Nuclear Repulsion 437.43572708 Eh
Electronic Energy -854.72684074 Eh
One Electron Energy -1433.22422337 Eh
Two Electron Energy 578.49738262 Eh
Potential Energy -831.52822462 Eh
Kinetic Energy 414.23711095 Eh
Virial Ratio 2.00737260

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.82935 4.60393 -0.22542
y 3.52455 -2.17797 1.34659
z 1.14834 -1.03963 0.10872
μ [Debye] 3.48137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -417.29111366 Eh
Dispersion correction -0.00945986 Eh
Final Single Point Energy -417.26844913 Eh
Nuclear Repulsion 437.43572708 Eh

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