GENERAL INFO

Title: C_15_P_1_15_O_P_1_15_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486857
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H10N2O
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.093028
C1 N2 1.442653
C1 H10 1.088613
C1 H8 1.087115
N2 H11 1.004228
N2 C3 1.372935
C3 O7 1.215701
C3 N4 1.372832
N4 C6 1.438600
N4 C5 1.441413
C5 H12 1.094211
C5 H14 1.084875
C5 H13 1.092575
C6 H15 1.090463
C6 H16 1.089478
C6 H17 1.097247

Total SCF energy

Value Units
Total Energy -342.47544130 Eh
Nuclear Repulsion 328.27037157 Eh
Electronic Energy -670.74581287 Eh
One Electron Energy -1115.53918319 Eh
Two Electron Energy 444.79337032 Eh
Potential Energy -682.42643115 Eh
Kinetic Energy 339.95098985 Eh
Virial Ratio 2.00742593

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.86038 1.45365 -0.40673
y -4.39781 2.88139 -1.51642
z 0.23854 -0.17830 0.06023
μ [Debye] 3.99360

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -342.4754413 Eh
Dispersion correction -0.00774372 Eh
Final Single Point Energy -342.44901756 Eh
Nuclear Repulsion 328.27037157 Eh

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