GENERAL INFO

Title: SP_TSAB16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484608
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H13O2
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 C2 1.387099
C1 O25 1.337907
C1 C6 1.412525
C2 H26 1.082774
C2 C3 1.383993
C3 H7 1.084617
C3 C4 1.394745
C4 C9 1.459574
C4 C5 1.406217
C5 C6 1.374476
C5 H8 1.085327
C6 O28 1.361450
C9 H11 1.262873
C9 H10 1.087465
C9 C24 1.408516
H12 C24 1.087915
C13 C24 1.449336
C13 C14 1.401371
C13 C15 1.402480
C14 C16 1.383636
C14 H17 1.085209
C15 C18 1.381392
C15 H19 1.083779
C16 C20 1.390324
C16 H21 1.083104
C18 H22 1.083210
C18 C20 1.393820
C20 H23 1.084084
C24 H11 1.395960
O25 H27 0.967751
O28 H29 0.962368

Total SCF energy

Value Units
Total Energy -691.95242999110371 Eh
Nuclear Repulsion 960.25404154262253 Eh
Electronic Energy -1652.20646740561324 Eh
One Electron Energy -2825.50599628403188 Eh
Two Electron Energy 1173.29952887841864 Eh
Potential Energy -1380.90923374116824 Eh
Kinetic Energy 688.95680375006452 Eh
Virial Ratio 2.00434806104640

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.425212121 -0.956045591 -0.530833469
y 9.400691191 -7.461705216 1.938985975
z -0.933388773 0.692072322 -0.241316452
μ [Debye] 5.146550599

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.95242999 Eh
Dispersion correction -0.06430797 Eh
Final Single Point Energy -692.01673796 Eh
Nuclear Repulsion 960.25404154 Eh

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