GENERAL INFO

Title: SP_ts18dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337548
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 N25 1.352846
C1 C2 1.424340
C1 C6 1.424071
C2 C3 1.374501
C2 H7 1.081659
C3 H8 1.085619
C3 C4 1.408354
C4 C11 1.422286
C4 C5 1.409128
C5 C6 1.375029
C5 H9 1.085121
C6 H10 1.081742
C11 H12 1.236347
C11 C24 1.249118
C13 C24 1.422128
C13 C14 1.406845
C13 C15 1.407396
C14 C16 1.386408
C14 H17 1.084886
C15 C18 1.386570
C15 H19 1.084712
C16 C20 1.396264
C16 H21 1.084038
C18 H22 1.084073
C18 C20 1.396001
C20 H23 1.085013
C24 H12 1.366809
N25 C27 1.456831
N25 C26 1.456681
C26 H29 1.095325
C26 H28 1.088305
C26 H30 1.095863
C27 H31 1.088286
C27 H33 1.095432
C27 H32 1.095651

Total SCF energy

Value Units
Total Energy -673.78766456017763 Eh
Nuclear Repulsion 1009.47604201324611 Eh
Electronic Energy -1683.26374111858354 Eh
One Electron Energy -2895.20156360455212 Eh
Two Electron Energy 1211.93782248596858 Eh
Potential Energy -1344.08763949550485 Eh
Kinetic Energy 670.29997493532733 Eh
Virial Ratio 2.00520317731652
Dispersion correction -0.010750002 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -673.78766456 Eh
Final Single Point Energy -673.79841456
Nuclear Repulsion 1009.47604201 Eh
Dispersion correction -0.010750002 Eh

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