GENERAL INFO

Title: E033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200319
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 C7 1.485356
C1 O3 1.340208
C1 O2 1.212378
O3 C4 1.434419
C4 C18 1.504625
C4 H5 1.102466
C4 H6 1.102459
C7 C8 1.402051
C7 C9 1.401559
C8 C10 1.392609
C8 H13 1.091121
C9 C11 1.391277
C9 H14 1.092234
C10 C12 1.395796
C10 H15 1.092495
C11 C12 1.396212
C11 H16 1.092459
C12 H17 1.092771
C18 C21 1.518828
C18 H20 1.103311
C18 H19 1.103307
C21 C24 1.513342
C21 H22 1.103896
C21 H23 1.103895
C24 H27 1.100679
C24 H26 1.100675
C24 H25 1.099008

Solvation input

CPCM Dielectric -0.00934560Eh

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 -578.07400344 Eh
Nuclear Repulsion 738.33282105 Eh
Electronic Energy -1316.40682449 Eh
One Electron Energy -2247.70614856 Eh
Two Electron Energy 931.29932407 Eh
Potential Energy -1154.22714780 Eh
Kinetic Energy 576.15314436 Eh
Virial Ratio 2.00333394

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.93722 18.85499 -0.08222
y 4.93710 -3.91423 1.02287
z 0.00069 -0.00014 0.00054
μ [Debye] 2.60833

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -578.07400344 Eh
Final Single Point Energy -578.07400344
CPCM Dielectric -0.0093456 Eh
Nuclear Repulsion 738.33282105 Eh

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