GENERAL INFO

Title: SP_B13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484580
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H13O
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 H26 1.085571
C1 C2 1.399452
C1 C6 1.394787
C2 C3 1.376272
C2 C27 1.500598
C3 H7 1.086403
C3 C4 1.417165
C4 C10 1.400963
C4 C5 1.417834
C5 H8 1.082711
C5 C6 1.376859
C6 H9 1.082910
C10 H11 1.088196
C10 C25 1.461151
H12 C25 1.089133
H13 C25 1.086163
C14 C16 1.395661
C14 C25 1.539798
C14 C15 1.394371
C15 H18 1.085133
C15 C17 1.385962
C16 C19 1.385703
C16 H20 1.085341
C17 H22 1.083452
C17 C21 1.390694
C19 H23 1.083484
C19 C21 1.391318
C21 H24 1.083820
C27 H29 1.106676
C27 O28 1.199580

Total SCF energy

Value Units
Total Energy -654.81902610717236 Eh
Nuclear Repulsion 954.63582396217100 Eh
Electronic Energy -1609.45484812081304 Eh
One Electron Energy -2761.47638074184533 Eh
Two Electron Energy 1152.02153262103229 Eh
Potential Energy -1306.77111880439111 Eh
Kinetic Energy 651.95209269721875 Eh
Virial Ratio 2.00439746024603

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.787158991 -0.037724127 0.749434864
y 8.839561500 -7.809466685 1.030094815
z -2.361890593 1.350180462 -1.011710131
μ [Debye] 4.134861906

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -654.81902611 Eh
Dispersion correction -0.06856446 Eh
Final Single Point Energy -654.88759057 Eh
Nuclear Repulsion 954.63582396 Eh

Report data Creative Commons License
This HTML file Creative Commons License