GENERAL INFO

Title: E011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200341
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C11H14O2
Calculation type: Single point
Method: DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C5 1.491041
C1 O3 1.334277
C1 O2 1.214075
O3 C4 1.476592
C4 C20 1.517613
C4 C16 1.517604
C4 C24 1.516087
C5 C6 1.401849
C5 C7 1.401369
C6 C8 1.392796
C6 H11 1.091134
C7 C9 1.391462
C7 H12 1.092243
C8 C10 1.395718
C8 H13 1.092581
C9 C10 1.396155
C9 H14 1.092589
C10 H15 1.092818
C16 H19 1.099232
C16 H18 1.099110
C16 H17 1.095894
C20 H21 1.099237
C20 H22 1.099109
C20 H23 1.095884
C24 H25 1.098709
C24 H27 1.098708
C24 H26 1.098235

Solvation input

CPCM Dielectric -0.00896363Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000

Total SCF energy

Value Units
Total Energy -578.08038316 Eh
Nuclear Repulsion 783.93254328 Eh
Electronic Energy -1362.01292644 Eh
One Electron Energy -2339.19938361 Eh
Two Electron Energy 977.18645717 Eh
Potential Energy -1154.22080076 Eh
Kinetic Energy 576.14041760 Eh
Virial Ratio 2.00336717

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.39833 12.32536 -0.07297
y 3.53401 -2.52420 1.00982
z -0.00094 0.00075 -0.00019
μ [Debye] 2.57344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -578.08038316 Eh
Final Single Point Energy -578.08038316
CPCM Dielectric -0.00896363 Eh
Nuclear Repulsion 783.93254328 Eh

Report data Creative Commons License
This HTML file Creative Commons License