GENERAL INFO

Title: constrB17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484732
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H17O2
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 C2 1.442752
C1 O26 1.302185
C1 C6 1.414093
C2 O31 1.338195
C2 C3 1.360304
C3 C4 1.439963
C3 H7 1.082057
C4 C5 1.427844
C4 C10 1.368655
C5 H8 1.081837
C5 C6 1.362499
C6 H9 1.080581
C10 H11 1.088939
C10 C25 1.480634
H12 C25 1.094372
H13 C25 1.089135
C14 C16 1.391193
C14 C25 1.522730
C14 C15 1.391971
C15 H18 1.086215
C15 C17 1.388261
C16 H20 1.085297
C16 C19 1.388301
C17 C21 1.390088
C17 H22 1.083908
C19 H23 1.083831
C19 C21 1.388626
C21 H24 1.083801
O26 C27 1.444079
C27 H28 1.090779
C27 H30 1.086020
C27 H29 1.090772
O31 C32 1.429302
C32 H35 1.086802
C32 H34 1.093700
C32 H33 1.093698

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -770.62351056191631 Eh
Nuclear Repulsion 1202.44424977209314 Eh
Electronic Energy -1973.06776052963187 Eh
One Electron Energy -3412.10048633626548 Eh
Two Electron Energy 1439.03272580663361 Eh
Potential Energy -1537.72769624875036 Eh
Kinetic Energy 767.10418568683406 Eh
Virial Ratio 2.00458780559505

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.180004790 0.364722697 0.544727487
y 0.570907343 -2.050376433 -1.479469090
z -0.009167337 -0.377792700 -0.386960036
μ [Debye] 4.126251012

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -770.62351056 Eh
Dispersion correction -0.07537038 Eh
Final Single Point Energy -770.70026023 Eh
Nuclear Repulsion 1202.44424977 Eh

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