GENERAL INFO

Title: C_27_P_1_27_O_P_1_27_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487014
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6N2O
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 H9 1.004942
N1 H10 1.003942
N1 C2 1.359667
C2 N3 1.405996
C2 O8 1.203094
N3 C4 1.378850
N3 C7 1.374436
C4 H11 1.076700
C4 C5 1.360245
C5 C6 1.423698
C5 H12 1.077692
C6 C7 1.360013
C6 H13 1.077356
C7 H14 1.075786

Total SCF energy

Value Units
Total Energy -377.88014824 Eh
Nuclear Repulsion 356.60999661 Eh
Electronic Energy -734.49014485 Eh
One Electron Energy -1219.51065326 Eh
Two Electron Energy 485.02050841 Eh
Potential Energy -754.79194012 Eh
Kinetic Energy 376.91179188 Eh
Virial Ratio 2.00256919
MP2 Energy -378.62944473 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.70373 1.82387 0.12014
y -2.78741 1.69582 -1.09159
z 1.57385 -0.78154 0.79231
μ [Debye] 3.44200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -377.88014824 Eh
Dispersion correction -0.00832618 Eh
Final Single Point Energy -378.63777091 Eh
Nuclear Repulsion 356.60999661 Eh
MP2 Energy -378.62944473 Eh

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