GENERAL INFO

Title: C_22_R_1_22_R_1_22_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486957
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20N2
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 H13 1.090654
C1 H12 1.089958
C1 C2 1.506148
C1 H14 1.090285
C2 N3 1.514142
C2 H15 1.089798
C2 H16 1.090701
N3 C6 1.228898
N3 C4 1.527141
C4 H18 1.089270
C4 H17 1.090607
C4 C5 1.510968
C5 H21 1.090717
C5 H20 1.088776
C5 H19 1.087690
C6 N7 1.230526
N7 C10 1.517114
N7 C8 1.517806
C8 H22 1.090769
C8 H23 1.090578
C8 C9 1.505548
C9 H26 1.090118
C9 H24 1.089938
C9 H25 1.090539
C10 H28 1.090903
C10 H27 1.090680
C10 C11 1.505784
C11 H31 1.090382
C11 H30 1.090106
C11 H29 1.090434

Total SCF energy

Value Units
Total Energy -462.41755390 Eh
Nuclear Repulsion 677.39366636 Eh
Electronic Energy -1139.81122026 Eh
One Electron Energy -1938.42729454 Eh
Two Electron Energy 798.61607429 Eh
Potential Energy -923.56967938 Eh
Kinetic Energy 461.15212548 Eh
Virial Ratio 2.00274406
MP2 Energy -463.43061126 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.67611 1.99733 0.32122
y 0.14842 -0.16169 -0.01328
z -1.22302 1.41857 0.19555
μ [Debye] 0.95647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -462.4175539 Eh
Dispersion correction -0.01694385 Eh
Final Single Point Energy -463.44755511 Eh
Nuclear Repulsion 677.39366636 Eh
MP2 Energy -463.43061126 Eh

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