GENERAL INFO

Title: SP_A7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484573
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 C2 1.408062
C1 C27 1.464309
C1 C6 1.411105
C2 C3 1.369967
C2 H7 1.083537
C3 C4 1.415431
C3 H8 1.085427
C4 C11 1.559544
C4 C5 1.417633
C4 C26 1.740288
C5 H9 1.083824
C5 C6 1.366242
C6 H10 1.081581
C11 H12 1.082149
C11 C26 1.436584
C11 H13 1.082728
H14 C26 1.083484
C15 C17 1.396259
C15 C26 1.469470
C15 C16 1.396650
C16 C18 1.385029
C16 H19 1.085335
C17 H21 1.083971
C17 C20 1.386055
C18 C22 1.390586
C18 H23 1.083484
C20 C22 1.390511
C20 H24 1.083576
C22 H25 1.083889
C27 C28 1.332089
C27 H29 1.085559
C28 H31 1.083786
C28 H30 1.083454

Total SCF energy

Value Units
Total Energy -618.89509013590668 Eh
Nuclear Repulsion 976.10313004850366 Eh
Electronic Energy -1594.99821889517534 Eh
One Electron Energy -2753.80056667490771 Eh
Two Electron Energy 1158.80234777973237 Eh
Potential Energy -1234.96556191019090 Eh
Kinetic Energy 616.07047177428433 Eh
Virial Ratio 2.00458489489601

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.190462578 1.728094220 0.537631642
y -2.423627981 1.521802021 -0.901825960
z 0.636047140 -0.563385328 0.072661812
μ [Debye] 2.675074949

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -618.89509014 Eh
Dispersion correction -0.07217661 Eh
Final Single Point Energy -618.96726675 Eh
Nuclear Repulsion 976.10313005 Eh

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