GENERAL INFO

Title: C_16_R_1_16_R_1_16_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486873
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12N2
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 2

Bond distances

Atom1 Atom2 Distance
C1 N2 1.502887
C1 H10 1.088535
C1 H8 1.086220
C1 H9 1.088543
N2 C4 1.230676
N2 C3 1.502476
C3 H13 1.086099
C3 H12 1.088441
C3 H11 1.088648
C4 N5 1.230670
N5 C7 1.502848
N5 C6 1.502624
C6 H15 1.088399
C6 H14 1.088559
C6 H16 1.086241
C7 H17 1.086168
C7 H18 1.088529
C7 H19 1.088487

Total SCF energy

Value Units
Total Energy -305.62823771 Eh
Nuclear Repulsion 315.39355888 Eh
Electronic Energy -621.02179659 Eh
One Electron Energy -1014.83717205 Eh
Two Electron Energy 393.81537546 Eh
Potential Energy -610.41211753 Eh
Kinetic Energy 304.78387982 Eh
Virial Ratio 2.00277035
MP2 Energy -306.27177835 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00103 0.00119 0.00016
y -0.00136 0.00068 -0.00068
z 0.00497 -0.00418 0.00079
μ [Debye] 0.00267

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -305.62823771 Eh
Dispersion correction -0.00837065 Eh
Final Single Point Energy -306.280149 Eh
Nuclear Repulsion 315.39355888 Eh
MP2 Energy -306.27177835 Eh

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