GENERAL INFO

Title: SP_TSAB0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484600
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13
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 C6 1.393085
C1 H7 1.083988
C1 C2 1.389860
C2 H8 1.083144
C2 C3 1.384605
C3 H9 1.085231
C3 C4 1.398870
C4 C12 1.459611
C4 C5 1.399959
C5 C6 1.382511
C5 H10 1.084084
C6 H11 1.083250
C12 H14 1.316521
C12 H13 1.087899
C12 C27 1.403897
H14 C27 1.316542
H15 C27 1.087890
C16 C27 1.459610
C16 C17 1.398882
C16 C18 1.399939
C17 C19 1.384595
C17 H20 1.085226
C18 C21 1.382519
C18 H22 1.084069
C19 H24 1.083149
C19 C23 1.389874
C21 H25 1.083251
C21 C23 1.393083
C23 H26 1.083990

Total SCF energy

Value Units
Total Energy -541.41645663278871 Eh
Nuclear Repulsion 751.12350982392445 Eh
Electronic Energy -1292.53996343583026 Eh
One Electron Energy -2202.88517069808904 Eh
Two Electron Energy 910.34520726225878 Eh
Potential Energy -1080.36613831722389 Eh
Kinetic Energy 538.94968168443518 Eh
Virial Ratio 2.00457700418459

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.059139858 -0.033998782 0.025141077
y 0.001852399 -0.001250037 0.000602362
z -0.842772263 0.481007147 -0.361765116
μ [Debye] 0.921752953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -541.41645663 Eh
Dispersion correction -0.05966371 Eh
Final Single Point Energy -541.47612034 Eh
Nuclear Repulsion 751.12350982 Eh

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