GENERAL INFO

Title: C_14_P_1_14_O_P_1_14_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486846
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
C1 H9 1.087121
C1 H8 1.093411
C1 N2 1.442061
C1 H7 1.088495
N2 C3 1.373698
N2 H10 1.005694
C3 N4 1.373477
C3 O6 1.212171
N4 H11 1.005755
N4 C5 1.442302
C5 H13 1.088593
C5 H12 1.087006
C5 H14 1.093312

Total SCF energy

Value Units
Total Energy -303.08054563 Eh
Nuclear Repulsion 249.28114375 Eh
Electronic Energy -552.36168939 Eh
One Electron Energy -905.79282807 Eh
Two Electron Energy 353.43113868 Eh
Potential Energy -605.38176031 Eh
Kinetic Energy 302.30121468 Eh
Virial Ratio 2.00257799
MP2 Energy -303.68713232 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.09508 -0.02664 0.06843
y -1.15538 0.33963 -0.81575
z -1.81679 0.51993 -1.29686
μ [Debye] 3.89814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -303.08054563 Eh
Dispersion correction -0.00564936 Eh
Final Single Point Energy -303.69278167 Eh
Nuclear Repulsion 249.28114375 Eh
MP2 Energy -303.68713232 Eh

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