GENERAL INFO

Title: SP_TSAB5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484620
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O
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 O27 1.342570
C1 C6 1.399812
C1 C2 1.398263
C2 H7 1.082710
C2 C3 1.376011
C3 H8 1.085373
C3 C4 1.402591
C4 C11 1.459633
C4 C5 1.399268
C5 H9 1.084352
C5 C6 1.378675
C6 H10 1.084867
C11 H13 1.268598
C11 H12 1.087838
C11 C26 1.407801
H14 C26 1.088115
C15 C26 1.450274
C15 C16 1.401041
C15 C17 1.402165
C16 C18 1.383772
C16 H19 1.085182
C17 C20 1.381494
C17 H21 1.083833
C18 H23 1.083104
C18 C22 1.390262
C20 H24 1.083210
C20 C22 1.393782
C22 H25 1.084080
C26 H13 1.384321
O27 H28 0.964432

Total SCF energy

Value Units
Total Energy -616.68714047631704 Eh
Nuclear Repulsion 847.12316626993595 Eh
Electronic Energy -1463.81030345455292 Eh
One Electron Energy -2497.18188497473466 Eh
Two Electron Energy 1033.37158152018173 Eh
Potential Energy -1230.64286929750938 Eh
Kinetic Energy 613.95572882119234 Eh
Virial Ratio 2.00444887396094

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.430933034 -0.051440773 -0.482373808
y 5.366929746 -4.405452746 0.961477000
z -0.694733549 0.494145428 -0.200588122
μ [Debye] 2.781333476

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.68714048 Eh
Dispersion correction -0.06187016 Eh
Final Single Point Energy -616.74901063 Eh
Nuclear Repulsion 847.12316627 Eh

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