GENERAL INFO

Title: SP_TSAB1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484601
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H15
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 1.502319
C1 C6 1.400385
C1 C2 1.394238
C2 H7 1.083990
C2 C3 1.383653
C3 H8 1.085449
C3 C4 1.397181
C4 C11 1.460540
C4 C5 1.400470
C5 H9 1.084383
C5 C6 1.379259
C6 H10 1.084509
C11 H13 1.288080
C11 H12 1.087775
C11 C26 1.405251
H13 C26 1.350942
H14 C26 1.087929
C15 C26 1.454774
C15 C16 1.399882
C15 C17 1.401041
C16 C18 1.384247
C16 H19 1.085199
C17 C20 1.381970
C17 H21 1.083929
C18 H23 1.083127
C18 C22 1.389994
C20 H24 1.083233
C20 C22 1.393479
C22 H25 1.084039
C27 H29 1.091780
C27 H28 1.093524
C27 H30 1.089901

Total SCF energy

Value Units
Total Energy -580.77095892283842 Eh
Nuclear Repulsion 843.65188729041859 Eh
Electronic Energy -1424.42284443468998 Eh
One Electron Energy -2439.24647792890937 Eh
Two Electron Energy 1014.82363349421939 Eh
Potential Energy -1158.86175050775887 Eh
Kinetic Energy 578.09079158492045 Eh
Virial Ratio 2.00463623945742

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.473843622 0.464619116 -0.009224505
y -6.730920380 7.309324209 0.578403829
z -0.600380532 0.257509319 -0.342871213
μ [Debye] 1.709246708

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.77095892 Eh
Dispersion correction -0.06516748 Eh
Final Single Point Energy -580.8361264 Eh
Nuclear Repulsion 843.65188729 Eh

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