GENERAL INFO

Title: SP_TSAB17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484609
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H17O2
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 O26 1.333313
C1 C6 1.390211
C1 C2 1.425094
C2 O27 1.343572
C2 C3 1.377547
C3 C4 1.410095
C3 H7 1.082605
C4 C10 1.460211
C4 C5 1.387398
C5 H8 1.083827
C5 C6 1.388989
C6 H9 1.080861
C10 H11 1.088048
C10 H12 1.262415
C10 C25 1.408625
H13 C25 1.088228
C14 C25 1.449201
C14 C15 1.401280
C14 C16 1.402309
C15 C17 1.383694
C15 H18 1.085147
C16 H20 1.083797
C16 C19 1.381525
C17 H22 1.083117
C17 C21 1.390341
C19 H23 1.083221
C19 C21 1.393740
C21 H24 1.084100
C25 H12 1.395069
O26 C28 1.428484
O27 C32 1.423168
C28 H31 1.087090
C28 H29 1.093176
C28 H30 1.093195
C32 H33 1.094486
C32 H35 1.087338
C32 H34 1.094436

Total SCF energy

Value Units
Total Energy -770.61400541379919 Eh
Nuclear Repulsion 1184.28178178839607 Eh
Electronic Energy -1954.89578738724549 Eh
One Electron Energy -3376.15564671277707 Eh
Two Electron Energy 1421.25985932553158 Eh
Potential Energy -1537.80093305948503 Eh
Kinetic Energy 767.18692764568596 Eh
Virial Ratio 2.00446707007721

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.438863805 -0.659988848 -0.221125043
y 0.151881108 2.162548374 2.314429482
z -0.764260493 0.460240565 -0.304019927
μ [Debye] 5.959911033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -770.61400541 Eh
Dispersion correction -0.07382604 Eh
Final Single Point Energy -770.68783145 Eh
Nuclear Repulsion 1184.28178179 Eh

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