GENERAL INFO

Title: SP_prod14dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337590
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 C2 1.394426
C1 N25 1.492657
C1 C6 1.394362
C2 H7 1.083312
C2 C3 1.379716
C3 C4 1.427445
C3 H8 1.084594
C4 C11 1.368902
C4 C5 1.427468
C5 H9 1.084598
C5 C6 1.379666
C6 H10 1.083295
C11 C24 1.292689
H12 C24 1.096576
C13 C24 1.471752
C13 C15 1.398903
C13 C14 1.402052
C14 C16 1.386833
C14 H17 1.086688
C15 H19 1.085812
C15 C18 1.390952
C16 H21 1.084418
C16 C20 1.396593
C18 H22 1.084220
C18 C20 1.392252
C20 H23 1.084724
N25 O26 1.215397
N25 O27 1.215406

Total SCF energy

Value Units
Total Energy -744.32612220117880 Eh
Nuclear Repulsion 1002.42551111442651 Eh
Electronic Energy -1746.75165938002942 Eh
One Electron Energy -2979.81044689443161 Eh
Two Electron Energy 1233.05878751440218 Eh
Potential Energy -1485.17822835089783 Eh
Kinetic Energy 740.85210614971902 Eh
Virial Ratio 2.00468921667715
Dispersion correction -0.008866619 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -744.3261222 Eh
Final Single Point Energy -744.33498882
Nuclear Repulsion 1002.42551111 Eh
Dispersion correction -0.008866619 Eh

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