GENERAL INFO

Title: E066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200287
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C9H17NO4
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 1.524854
C1 O3 1.340207
C1 O2 1.206661
O3 C4 1.421369
C4 H6 1.099056
C4 H5 1.098450
C4 H7 1.094505
C8 C10 1.515173
C8 N14 1.448374
C8 H9 1.103049
C10 H12 1.097901
C10 H11 1.097571
C10 H13 1.096744
N14 C16 1.361799
N14 H15 1.012702
C16 O18 1.340537
C16 O17 1.218799
O18 C19 1.470591
C19 C20 1.518736
C19 C28 1.517846
C19 C24 1.516577
C20 H22 1.099843
C20 H21 1.099163
C20 H23 1.096271
C24 H26 1.098769
C24 H25 1.098745
C24 H27 1.098264
C28 H29 1.099357
C28 H30 1.099271
C28 H31 1.095740

Solvation input

CPCM Dielectric -0.01468039Eh

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 -708.92344562 Eh
Nuclear Repulsion 1011.06035124 Eh
Electronic Energy -1719.98379685 Eh
One Electron Energy -2973.98086374 Eh
Two Electron Energy 1253.99706689 Eh
Potential Energy -1415.61557124 Eh
Kinetic Energy 706.69212562 Eh
Virial Ratio 2.00315741

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.85553 10.85863 -0.99690
y -1.87707 1.64156 -0.23551
z 0.63024 -2.29112 -1.66088
μ [Debye] 4.95997

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -708.92344562 Eh
CPCM Dielectric -0.01468039 Eh
Nuclear Repulsion 1011.06035124 Eh

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