GENERAL INFO

Title: SP_prod2-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337864
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H12NO
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 N2 1.154205
C1 C10 1.403250
N2 C3 1.439157
C3 H5 1.092911
C3 H4 1.093028
C3 C6 1.524527
C6 H7 1.091970
C6 H9 1.091701
C6 H8 1.091785
C10 C12 1.415442
C10 C11 1.407983
C11 C13 1.380506
C11 H14 1.084725
C12 H16 1.084549
C12 C15 1.372047
C13 H18 1.082357
C13 C17 1.408759
C15 H19 1.083547
C15 C17 1.412168
C17 O20 1.324646
O20 C21 1.429214
C21 H24 1.093848
C21 H22 1.087579
C21 H23 1.093852

Total SCF energy

Value Units
Total Energy -518.03605359186247 Eh
Nuclear Repulsion 624.15832868413440 Eh
Electronic Energy -1142.19437677928636 Eh
One Electron Energy -1923.92711461060208 Eh
Two Electron Energy 781.73273783131583 Eh
Potential Energy -1033.50221673390502 Eh
Kinetic Energy 515.46616314204255 Eh
Virial Ratio 2.00498556575306
Dispersion correction -0.006565030 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -518.03605359 Eh
Final Single Point Energy -518.04261862
Nuclear Repulsion 624.15832868 Eh
Dispersion correction -0.006565030 Eh

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