GENERAL INFO

Title: E007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200345
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C9H17NO3
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 C4 1.503396
C1 O11 1.386802
C1 H2 1.110557
C1 H3 1.110539
C4 O6 1.333591
C4 O5 1.209120
O6 C7 1.424507
C7 H8 1.098188
C7 H9 1.098187
C7 H10 1.094009
O11 C12 1.427870
C12 N19 1.411064
C12 H14 1.109159
C12 H13 1.109156
C15 C16 1.520394
C15 C20 1.516983
C15 H22 1.103907
C15 H21 1.100859
C16 C17 1.520394
C16 H24 1.105268
C16 H23 1.101099
C17 C18 1.516984
C17 H26 1.103907
C17 H25 1.100860
C18 N19 1.457969
C18 H28 1.112096
C18 H27 1.101589
N19 C20 1.457970
C20 H30 1.112095
C20 H29 1.101590

Solvation input

CPCM Dielectric -0.01124836Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -633.62045302 Eh
Nuclear Repulsion 848.18035549 Eh
Electronic Energy -1481.80080851 Eh
One Electron Energy -2545.03000186 Eh
Two Electron Energy 1063.22919335 Eh
Potential Energy -1265.23512405 Eh
Kinetic Energy 631.61467103 Eh
Virial Ratio 2.00317564

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.68369 -13.00801 0.67568
y 3.27579 -2.93259 0.34320
z 0.00018 0.00177 0.00195
μ [Debye] 1.92629

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.62045302 Eh
CPCM Dielectric -0.01124836 Eh
Nuclear Repulsion 848.18035549 Eh

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