GENERAL INFO

Title: E070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200283
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C11H19NO4
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 C2 1.521032
C1 C3 1.517767
C1 H6 1.101339
C1 H12 1.097823
C2 C4 1.534775
C2 H8 1.101653
C2 H9 1.097378
C3 N5 1.455755
C3 H7 1.105968
C3 H11 1.098393
C4 C13 1.515168
C4 N5 1.453699
C4 H10 1.103603
N5 C20 1.359665
C13 O15 1.340917
C13 O14 1.206653
O15 C16 1.421261
C16 H17 1.099004
C16 H18 1.098411
C16 H19 1.094425
C20 O22 1.341679
C20 O21 1.220602
O22 C23 1.470350
C23 C24 1.518428
C23 C28 1.517925
C23 C32 1.516630
C24 H25 1.099730
C24 H26 1.099170
C24 H27 1.096043
C28 H30 1.099412
C28 H29 1.099261
C28 H31 1.095791
C32 H33 1.098795
C32 H35 1.098771
C32 H34 1.098268

Solvation input

CPCM Dielectric -0.01317758Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -786.33723121 Eh
Nuclear Repulsion 1248.29319991 Eh
Electronic Energy -2034.63043112 Eh
One Electron Energy -3550.73734913 Eh
Two Electron Energy 1516.10691802 Eh
Potential Energy -1570.18861139 Eh
Kinetic Energy 783.85138018 Eh
Virial Ratio 2.00317133

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.89372 11.27845 -0.61528
y 2.73980 -1.41825 1.32155
z 6.02130 -4.49488 1.52642
μ [Debye] 5.36495

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -786.33723121 Eh
CPCM Dielectric -0.01317758 Eh
Nuclear Repulsion 1248.29319991 Eh

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