GENERAL INFO

Title: constrA5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484719
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O
Calculation type: Geometry optimization Restricted
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 1.394572
C1 O27 1.350956
C1 C2 1.396233
C2 C3 1.380041
C2 H7 1.083061
C3 C4 1.395873
C3 H8 1.085211
C4 C11 1.522271
C4 C5 1.391697
C5 C6 1.385698
C5 H9 1.085948
C6 H10 1.085186
C11 H12 1.089064
C11 C26 1.466990
C11 H13 1.095026
H14 C26 1.089396
C15 C16 1.423238
C15 C26 1.388923
C15 C17 1.423292
C16 H19 1.084716
C16 C18 1.374537
C17 C20 1.372067
C17 H21 1.082315
C18 H23 1.082726
C18 C22 1.396168
C20 H24 1.082865
C20 C22 1.400784
C22 H25 1.085099
O27 H28 0.963578

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -616.68230061033910 Eh
Nuclear Repulsion 862.53306773825955 Eh
Electronic Energy -1479.21536994033613 Eh
One Electron Energy -2528.30557694870595 Eh
Two Electron Energy 1049.09020700836982 Eh
Potential Energy -1230.52831712130182 Eh
Kinetic Energy 613.84601651096284 Eh
Virial Ratio 2.00462051397759

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.900466753 -0.994816945 -0.094350192
y 4.499932129 -1.579275672 2.920656458
z 0.754929908 -0.816830403 -0.061900495
μ [Debye] 7.429257608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.68230061 Eh
Dispersion correction -0.0635633 Eh
Final Single Point Energy -616.74673584 Eh
Nuclear Repulsion 862.53306774 Eh

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