GENERAL INFO

Title: C_16_R_1_16_R_1_16_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486872
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H12N2
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 2

Bond distances

Atom1 Atom2 Distance
C1 N2 1.502888
C1 H10 1.088535
C1 H8 1.086220
C1 H9 1.088543
N2 C4 1.230675
N2 C3 1.502476
C3 H13 1.086099
C3 H12 1.088440
C3 H11 1.088648
C4 N5 1.230670
N5 C7 1.502849
N5 C6 1.502624
C6 H15 1.088399
C6 H14 1.088559
C6 H16 1.086241
C7 H17 1.086167
C7 H18 1.088530
C7 H19 1.088487

Total SCF energy

Value Units
Total Energy -305.85197444 Eh
Nuclear Repulsion 315.39349228 Eh
Electronic Energy -621.24546672 Eh
One Electron Energy -1014.54338248 Eh
Two Electron Energy 393.29791576 Eh
Potential Energy -609.39733395 Eh
Kinetic Energy 303.54535951 Eh
Virial Ratio 2.00759891

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00103 0.00112 0.00009
y -0.00136 0.00024 -0.00112
z 0.00497 -0.00361 0.00136
μ [Debye] 0.00447

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -305.85197444 Eh
Dispersion correction -0.00840089 Eh
Final Single Point Energy -305.83040305 Eh
Nuclear Repulsion 315.39349228 Eh

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