GENERAL INFO

Title: C_19_P_1_19_O_P_1_19_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486906
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H8N2O
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 H7 1.005562
N1 H8 1.005815
N1 C2 1.380083
C2 N3 1.370529
C2 O6 1.211457
N3 H9 1.006579
N3 C4 1.446618
C4 H11 1.091692
C4 H10 1.088824
C4 C5 1.521611
C5 H12 1.090702
C5 H14 1.091305
C5 H13 1.088910

Total SCF energy

Value Units
Total Energy -303.09254474 Eh
Nuclear Repulsion 248.48862534 Eh
Electronic Energy -551.58117008 Eh
One Electron Energy -904.28042694 Eh
Two Electron Energy 352.69925686 Eh
Potential Energy -605.39713479 Eh
Kinetic Energy 302.30459005 Eh
Virial Ratio 2.00260649
MP2 Energy -303.70010063 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.01527 5.14788 0.13261
y 0.94345 -1.25641 -0.31296
z 3.08829 -1.63545 1.45284
μ [Debye] 3.79253

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -303.09254474 Eh
Dispersion correction -0.00584581 Eh
Final Single Point Energy -303.70594644 Eh
Nuclear Repulsion 248.48862534 Eh
MP2 Energy -303.70010063 Eh

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