GENERAL INFO

Title: SP_B6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484596
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H15O
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 1.421307
C1 O27 1.307719
C1 C2 1.420259
C2 C3 1.355525
C2 H7 1.082590
C3 H8 1.084657
C3 C4 1.436658
C4 C11 1.370722
C4 C5 1.431999
C5 C6 1.360445
C5 H9 1.082632
C6 H10 1.080641
C11 H12 1.088699
C11 C26 1.478809
H13 C26 1.092847
H14 C26 1.088364
C15 C17 1.391263
C15 C26 1.526748
C15 C16 1.392345
C16 C18 1.387598
C16 H19 1.086097
C17 C20 1.388371
C17 H21 1.085332
C18 C22 1.389642
C18 H23 1.083825
C20 H24 1.083777
C20 C22 1.389451
C22 H25 1.083775
O27 C28 1.444528
C28 H31 1.086105
C28 H29 1.090740
C28 H30 1.090736

Total SCF energy

Value Units
Total Energy -656.05579195876760 Eh
Nuclear Repulsion 971.69618398455543 Eh
Electronic Energy -1627.75197902718674 Eh
One Electron Energy -2797.37257470888653 Eh
Two Electron Energy 1169.62059568169980 Eh
Potential Energy -1309.17271398654339 Eh
Kinetic Energy 653.11692202777579 Eh
Virial Ratio 2.00449976081138

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.954893913 2.222880155 0.267986242
y -0.855412016 -1.161481566 -2.016893582
z -2.550650879 2.120215308 -0.430435571
μ [Debye] 5.286054492

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -656.05579196 Eh
Dispersion correction -0.06854886 Eh
Final Single Point Energy -656.12434081 Eh
Nuclear Repulsion 971.69618398 Eh

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