GENERAL INFO

Title: E069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200284
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C11H21NO4
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 1.527708
C1 O3 1.340793
C1 O2 1.206725
O3 C4 1.421306
C4 H6 1.099037
C4 H5 1.098450
C4 H7 1.094459
C8 C10 1.542373
C8 N12 1.445468
C8 H9 1.104865
C10 C30 1.521000
C10 C34 1.518912
C10 H11 1.103535
N12 C14 1.359061
N12 H13 1.012264
C14 O16 1.340684
C14 O15 1.219204
O16 C17 1.470396
C17 C18 1.518515
C17 C26 1.517920
C17 C22 1.516584
C18 H20 1.099728
C18 H19 1.099175
C18 H21 1.096073
C22 H24 1.098785
C22 H23 1.098752
C22 H25 1.098256
C26 H27 1.099455
C26 H28 1.099224
C26 H29 1.095887
C30 H31 1.102476
C30 H32 1.099564
C30 H33 1.097260
C34 H35 1.102350
C34 H37 1.099559
C34 H36 1.098614

Solvation input

CPCM Dielectric -0.01431825Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -787.53446254 Eh
Nuclear Repulsion 1256.46503335 Eh
Electronic Energy -2043.99949590 Eh
One Electron Energy -3568.50223881 Eh
Two Electron Energy 1524.50274291 Eh
Potential Energy -1572.53505794 Eh
Kinetic Energy 785.00059539 Eh
Virial Ratio 2.00322785

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.53242 5.52296 -1.00946
y 5.80104 -5.70134 0.09969
z 0.28905 -1.88726 -1.59821
μ [Debye] 4.81148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -787.53446254 Eh
CPCM Dielectric -0.01431825 Eh
Nuclear Repulsion 1256.46503335 Eh

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