GENERAL INFO

Title: E065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200288
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C11H14O2
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 1.511566
C1 O3 1.342981
C1 O2 1.208986
O3 C4 1.423220
C4 H5 1.098401
C4 H6 1.098330
C4 H7 1.094234
C8 C10 1.529879
C8 C13 1.524302
C8 H9 1.105589
C10 C17 1.501514
C10 H11 1.101184
C10 H12 1.101069
C13 H16 1.101057
C13 H14 1.098971
C13 H15 1.097332
C17 C18 1.402768
C17 C19 1.401049
C18 C20 1.393758
C18 H23 1.094835
C19 C21 1.395398
C19 H24 1.094654
C20 C22 1.396009
C20 H25 1.093181
C21 C22 1.394570
C21 H26 1.093153
C22 H27 1.092837

Solvation input

CPCM Dielectric -0.01095747Eh

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 -578.07115982 Eh
Nuclear Repulsion 761.84283306 Eh
Electronic Energy -1339.91399289 Eh
One Electron Energy -2294.85918045 Eh
Two Electron Energy 954.94518756 Eh
Potential Energy -1154.22019207 Eh
Kinetic Energy 576.14903225 Eh
Virial Ratio 2.00333616

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.87706 1.70922 -0.16784
y -1.63236 1.77668 0.14431
z 3.54125 -2.66791 0.87333
μ [Debye] 2.29003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -578.07115982 Eh
CPCM Dielectric -0.01095747 Eh
Nuclear Repulsion 761.84283306 Eh

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