GENERAL INFO

Title: SP_TSAB7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484622
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H15
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

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 C27 1.472975
C1 C2 1.397885
C1 C6 1.402763
C2 H7 1.084022
C2 C3 1.381886
C3 H8 1.085345
C3 C4 1.397494
C4 C11 1.460064
C4 C5 1.401289
C5 H9 1.084351
C5 C6 1.377780
C6 H10 1.082551
C11 H13 1.285711
C11 H12 1.087719
C11 C26 1.405851
H13 C26 1.354549
H14 C26 1.087903
C15 C26 1.454146
C15 C16 1.400060
C15 C17 1.401214
C16 C18 1.384181
C16 H19 1.085199
C17 H21 1.083907
C17 C20 1.381895
C18 C22 1.390025
C18 H23 1.083124
C20 H24 1.083232
C20 C22 1.393524
C22 H25 1.084045
C27 H29 1.086191
C27 C28 1.328995
C28 H30 1.083259
C28 H31 1.084445

Total SCF energy

Value Units
Total Energy -618.87544441549346 Eh
Nuclear Repulsion 913.45533756337591 Eh
Electronic Energy -1532.33078303236175 Eh
One Electron Energy -2628.85586897439407 Eh
Two Electron Energy 1096.52508594203232 Eh
Potential Energy -1234.92480429355101 Eh
Kinetic Energy 616.04935987805754 Eh
Virial Ratio 2.00458743198434

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.013985725 1.006135799 -0.007849926
y -2.661277198 3.858430661 1.197153463
z -0.755713515 0.375344416 -0.380369099
μ [Debye] 3.192885491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -618.87544442 Eh
Dispersion correction -0.06916295 Eh
Final Single Point Energy -618.94460736 Eh
Nuclear Repulsion 913.45533756 Eh

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