GENERAL INFO

Title: SP_sm14dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337571
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 H24 1.085921
C1 C6 1.403853
C1 C2 1.403847
C2 H7 1.083694
C2 C3 1.376183
C3 C4 1.433592
C3 H8 1.084877
C4 C5 1.433616
C4 C11 1.358147
C5 H9 1.084865
C5 C6 1.376160
C6 H10 1.083720
C11 C23 1.294470
H12 C23 1.094390
C13 C23 1.476246
C13 C15 1.398172
C13 C14 1.401264
C14 H17 1.086004
C14 C16 1.385685
C15 C18 1.390069
C15 H19 1.085079
C16 H21 1.083085
C16 C20 1.390321
C18 H22 1.083208
C18 C20 1.386197
C20 N25 1.479063
N25 O26 1.218882
N25 O27 1.218102

Total SCF energy

Value Units
Total Energy -744.33633000892576 Eh
Nuclear Repulsion 1004.60439014746532 Eh
Electronic Energy -1748.94073699457431 Eh
One Electron Energy -2984.90828535238961 Eh
Two Electron Energy 1235.96754835781530 Eh
Potential Energy -1485.19856183434877 Eh
Kinetic Energy 740.86223182542290 Eh
Virial Ratio 2.00468926344773
Dispersion correction -0.008921319 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -744.33633001 Eh
Final Single Point Energy -744.34525133
Nuclear Repulsion 1004.60439015 Eh
Dispersion correction -0.008921319 Eh

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