GENERAL INFO

Title: SP_ts1-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337676
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H12NO2
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 1.231877
C1 C10 1.430706
C1 C3 1.603940
C3 H5 1.090729
C3 H6 1.093115
C3 H4 1.090730
O7 H8 0.965041
O7 H9 0.965042
C10 C12 1.412690
C10 C11 1.408118
C11 C13 1.381230
C11 H14 1.083279
C12 C15 1.372895
C12 H16 1.084835
C13 H18 1.082385
C13 C17 1.407444
C15 H19 1.083630
C15 C17 1.410810
C17 O20 1.326350
O20 C21 1.428173
C21 H22 1.093971
C21 H23 1.087743
C21 H24 1.093970

Total SCF energy

Value Units
Total Energy -555.07997725762891 Eh
Nuclear Repulsion 666.89257961950955 Eh
Electronic Energy -1221.97255480171020 Eh
One Electron Energy -2062.23368473506252 Eh
Two Electron Energy 840.26112993335232 Eh
Potential Energy -1107.54615618844446 Eh
Kinetic Energy 552.46617893081543 Eh
Virial Ratio 2.00473114631537
Dispersion correction -0.007800752 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -555.07997726 Eh
Final Single Point Energy -555.08777801
Nuclear Repulsion 666.89257962 Eh
Dispersion correction -0.007800752 Eh

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