GENERAL INFO

Title: SP_ts14dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337552
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H10NO2
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 1.485465
C1 C2 1.389365
C1 C6 1.389296
C2 H7 1.083108
C2 C3 1.386393
C3 C4 1.405264
C3 H8 1.084329
C4 C5 1.405316
C4 C11 1.427473
C5 C6 1.386505
C5 H9 1.084279
C6 H10 1.083096
C11 H12 1.351127
C11 C24 1.242662
H12 C24 1.246132
C13 C14 1.403381
C13 C24 1.437455
C13 C15 1.403536
C14 H17 1.084861
C14 C16 1.387533
C15 C18 1.387736
C15 H19 1.084712
C16 H21 1.084050
C16 C20 1.395521
C18 H22 1.084001
C18 C20 1.395244
C20 H23 1.084805
N25 O27 1.216878
N25 O26 1.216874

Total SCF energy

Value Units
Total Energy -744.30610664496169 Eh
Nuclear Repulsion 988.42966327137822 Eh
Electronic Energy -1732.73581310475265 Eh
One Electron Energy -2951.94432629575158 Eh
Two Electron Energy 1219.20851319099893 Eh
Potential Energy -1485.12805544706248 Eh
Kinetic Energy 740.82194880210079 Eh
Virial Ratio 2.00470309748313
Dispersion correction -0.008577574 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -744.30610664 Eh
Final Single Point Energy -744.31468422
Nuclear Repulsion 988.42966327 Eh
Dispersion correction -0.008577574 Eh

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