GENERAL INFO

Title: C_30_P_1_30_O_P_1_30_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487062
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2O
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
N1 H10 1.005359
N1 C2 1.371546
N1 H11 1.005749
C2 N3 1.389848
C2 O9 1.208541
N3 C8 1.395648
N3 C4 1.398453
C4 H12 1.078648
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 1.081595
C7 C8 1.329274
C8 H17 1.080148

Total SCF energy

Value Units
Total Energy -417.05030517 Eh
Nuclear Repulsion 437.41999045 Eh
Electronic Energy -854.47029562 Eh
One Electron Energy -1433.02435470 Eh
Two Electron Energy 578.55405907 Eh
Potential Energy -833.02734794 Eh
Kinetic Energy 415.97704277 Eh
Virial Ratio 2.00258010
MP2 Energy -417.8874392 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.82935 4.47991 -0.34944
y 3.52455 -2.14590 1.37865
z 1.14834 -0.97237 0.17598
μ [Debye] 3.64263

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -417.05030517 Eh
Dispersion correction -0.01067733 Eh
Final Single Point Energy -417.89811654 Eh
Nuclear Repulsion 437.41999045 Eh
MP2 Energy -417.8874392 Eh

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