GENERAL INFO

Title: SP_prod18dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337586
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H16N
Calculation type: Single point
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.443017
C1 N25 1.329914
C1 C6 1.443064
C2 C3 1.355478
C2 H7 1.081549
C3 H8 1.084887
C3 C4 1.445900
C4 C11 1.339370
C4 C5 1.445609
C5 H9 1.084941
C5 C6 1.355456
C6 H10 1.081418
C11 C24 1.300816
H12 C24 1.092033
C13 C15 1.398168
C13 C24 1.475424
C13 C14 1.400999
C14 H17 1.086789
C14 C16 1.387954
C15 C18 1.391744
C15 H19 1.086151
C16 H21 1.084810
C16 C20 1.395923
C18 H22 1.084657
C18 C20 1.391941
C20 H23 1.084775
N25 C27 1.467090
N25 C26 1.466797
C26 H30 1.092585
C26 H29 1.093562
C26 H28 1.087267
C27 H32 1.093351
C27 H33 1.092987
C27 H31 1.087200

Total SCF energy

Value Units
Total Energy -673.83831983495486 Eh
Nuclear Repulsion 1026.12288731230160 Eh
Electronic Energy -1699.96120545986082 Eh
One Electron Energy -2928.46454017060523 Eh
Two Electron Energy 1228.50333471074441 Eh
Potential Energy -1344.19354597768006 Eh
Kinetic Energy 670.35522614272520 Eh
Virial Ratio 2.00519589250057
Dispersion correction -0.011139528 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -673.83831983 Eh
Final Single Point Energy -673.84945936
Nuclear Repulsion 1026.12288731 Eh
Dispersion correction -0.011139528 Eh

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