GENERAL INFO

Title: spiroxamine_CONF107_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433987
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C18H35NO2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C11 1.418808
O1 C5 1.421051
O2 C12 1.413406
O2 C5 1.408332
N3 C16 1.451400
N3 C18 1.454970
N3 C17 1.454666
C4 C7 1.531900
C4 H22 1.100409
C4 C6 1.532426
C4 C8 1.552241
C5 C10 1.520239
C5 C9 1.525085
C6 H23 1.091220
C6 C9 1.527096
C6 H24 1.094361
C7 C10 1.525891
C7 H26 1.091205
C7 H25 1.094150
C8 C14 1.532175
C8 C15 1.529689
C8 C13 1.531969
C9 H28 1.094550
C9 H27 1.094176
C10 H30 1.093764
C10 H29 1.094578
C11 H31 1.093865
C11 C12 1.520098
C11 C16 1.527735
C12 H32 1.090620
C12 H33 1.096584
C13 H34 1.090903
C13 H36 1.092461
C13 H35 1.093210
C14 H37 1.090881
C14 H39 1.092470
C14 H38 1.093224
C15 H41 1.092812
C15 H40 1.091813
C15 H42 1.091525
C16 H43 1.094110
C16 H44 1.100922
C17 C19 1.522445
C17 H45 1.093267
C17 H46 1.102594
C18 H48 1.092493
C18 H47 1.093075
C18 C20 1.525735
C19 H50 1.093004
C19 C21 1.521571
C19 H49 1.093465
C20 H53 1.091411
C20 H51 1.091132
C20 H52 1.091895
C21 H55 1.090647
C21 H56 1.091801
C21 H54 1.091812

Solvation input

CPCM Dielectric -0.01504083Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.31557186 Eh
Nuclear Repulsion 1860.57373779 Eh
Electronic Energy -2772.88930965 Eh
One Electron Energy -4934.68348207 Eh
Two Electron Energy 2161.79417242 Eh
Potential Energy -1820.09617165 Eh
Kinetic Energy 907.78059979 Eh
Virial Ratio 2.00499567
Dispersion correction -0.027996803 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.00820 -1.42560 -0.41740
y -10.66739 10.34824 -0.31915
z 2.53862 -2.55731 -0.01869
μ [Debye] 1.33639

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31557186 Eh
Final Single Point Energy -912.34356866
CPCM Dielectric -0.01504083 Eh
Nuclear Repulsion 1860.57373779 Eh
Dispersion correction -0.027996803 Eh

Report data Creative Commons License
This HTML file Creative Commons License