GENERAL INFO

Title: C_20_R_1_20_R_1_20_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486933
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
N1 C4 1.226707
N1 H8 1.032292
N1 C2 1.560444
C2 H10 1.088367
C2 H9 1.090789
C2 C3 1.505281
C3 H13 1.087931
C3 H11 1.092495
C3 H12 1.089231
C4 N5 1.229433
N5 C6 1.547650
N5 H14 1.032610
C6 H16 1.091245
C6 H15 1.091283
C6 C7 1.499938
C7 H17 1.091496
C7 H19 1.090418
C7 H18 1.090378

Total SCF energy

Value Units
Total Energy -305.61874341 Eh
Nuclear Repulsion 305.92017443 Eh
Electronic Energy -611.53891784 Eh
One Electron Energy -996.41302613 Eh
Two Electron Energy 384.87410830 Eh
Potential Energy -610.38499942 Eh
Kinetic Energy 304.76625601 Eh
Virial Ratio 2.00279718
MP2 Energy -306.26210474 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.99675 -1.30068 -0.30393
y 4.94564 -6.39289 -1.44725
z 0.68681 -0.85732 -0.17052
μ [Debye] 3.78376

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -305.61874341 Eh
Dispersion correction -0.0081217 Eh
Final Single Point Energy -306.27022644 Eh
Nuclear Repulsion 305.92017443 Eh
MP2 Energy -306.26210474 Eh

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