GENERAL INFO

Title: E072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200281
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C11H14O3
Calculation type: Single point
Method: RKS

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 C8 1.525562
C1 O3 1.337189
C1 O2 1.208482
O3 C4 1.424412
C4 H5 1.098163
C4 H6 1.098096
C4 H7 1.094153
C8 C10 1.513880
C8 O14 1.406476
C8 H9 1.105246
C10 H12 1.099159
C10 H11 1.097771
C10 H13 1.096338
O14 C15 1.407975
C15 C18 1.499783
C15 H17 1.110591
C15 H16 1.107208
C18 C19 1.400483
C18 C20 1.399662
C19 C21 1.393822
C19 H24 1.094431
C20 C22 1.394720
C20 H25 1.091636
C21 C23 1.395670
C21 H26 1.093037
C22 C23 1.395142
C22 H27 1.093292
C23 H28 1.092894

Solvation input

CPCM Dielectric -0.01296132Eh

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 -653.29072723 Eh
Nuclear Repulsion 890.54391675 Eh
Electronic Energy -1543.83464399 Eh
One Electron Energy -2655.30171865 Eh
Two Electron Energy 1111.46707466 Eh
Potential Energy -1304.48856224 Eh
Kinetic Energy 651.19783501 Eh
Virial Ratio 2.00321391

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.85500 -1.16130 -0.30630
y -1.12194 1.27028 0.14834
z -2.19250 1.94068 -0.25182
μ [Debye] 1.07611

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -653.29072723 Eh
CPCM Dielectric -0.01296132 Eh
Nuclear Repulsion 890.54391675 Eh

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