GENERAL INFO

Title: C_15_P_1_15_O_P_1_15_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486858
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H10N2O
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 1.093027
C1 N2 1.442652
C1 H10 1.088613
C1 H8 1.087116
N2 H11 1.004228
N2 C3 1.372935
C3 O7 1.215701
C3 N4 1.372832
N4 C6 1.438601
N4 C5 1.441413
C5 H12 1.094209
C5 H14 1.084875
C5 H13 1.092575
C6 H15 1.090463
C6 H16 1.089478
C6 H17 1.097246

Total SCF energy

Value Units
Total Energy -342.25399851 Eh
Nuclear Repulsion 328.31459084 Eh
Electronic Energy -670.56858935 Eh
One Electron Energy -1115.46403926 Eh
Two Electron Energy 444.89544990 Eh
Potential Energy -683.62181778 Eh
Kinetic Energy 341.36781927 Eh
Virial Ratio 2.00259597
MP2 Energy -342.95355674 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.86038 1.42766 -0.43272
y -4.39781 2.83688 -1.56092
z 0.23854 -0.19540 0.04313
μ [Debye] 4.11864

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -342.25399851 Eh
Dispersion correction -0.00776045 Eh
Final Single Point Energy -342.96131719 Eh
Nuclear Repulsion 328.31459084 Eh
MP2 Energy -342.95355674 Eh

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