GENERAL INFO

Title: spiroxamine_CONF456_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252818
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C18H35NO2
Calculation type: Single point
Method:

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 1.425600
O1 C5 1.418033
O2 C12 1.414851
O2 C5 1.409327
N3 C18 1.457627
N3 C17 1.455610
N3 C16 1.450890
C4 C8 1.550989
C4 C6 1.531610
C4 C7 1.531432
C4 H22 1.100192
C5 C10 1.526008
C5 C9 1.517414
C6 C9 1.526903
C6 H24 1.093982
C6 H23 1.091022
C7 C10 1.525691
C7 H25 1.094326
C7 H26 1.090797
C8 C14 1.531999
C8 C15 1.531904
C8 C13 1.529823
C9 H28 1.094008
C9 H27 1.093235
C10 H29 1.094260
C10 H30 1.093781
C11 C12 1.530884
C11 C16 1.530757
C11 H31 1.095596
C12 H32 1.095766
C12 H33 1.090095
C13 H35 1.092460
C13 H36 1.091549
C13 H34 1.091282
C14 H39 1.093067
C14 H38 1.092198
C14 H37 1.090708
C15 H41 1.092947
C15 H40 1.092215
C15 H42 1.090701
C16 H43 1.094589
C16 H44 1.092501
C17 C19 1.524374
C17 H46 1.102671
C17 H45 1.093495
C18 C20 1.517857
C18 H48 1.101744
C18 H47 1.091545
C19 C21 1.520168
C19 H50 1.093312
C19 H49 1.092755
C20 H52 1.090775
C20 H51 1.090342
C20 H53 1.090301
C21 H54 1.092006
C21 H56 1.090707
C21 H55 1.089471

Solvation input

CPCM Dielectric -0.02072344Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30152237 Eh
Nuclear Repulsion 1884.50691998 Eh
Electronic Energy -2796.80844235 Eh
One Electron Energy -4982.28599068 Eh
Two Electron Energy 2185.47754833 Eh
Potential Energy -1820.10159972 Eh
Kinetic Energy 907.80007735 Eh
Virial Ratio 2.00495863
Dispersion correction -0.028883559 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.73616 -2.15464 -0.41848
y -11.28132 11.31498 0.03366
z -0.44619 0.82995 0.38376
μ [Debye] 1.44576

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30152237 Eh
CPCM Dielectric -0.02072344 Eh
Nuclear Repulsion 1884.50691998 Eh
Dispersion correction -0.028883559 Eh

Report data Creative Commons License
This HTML file Creative Commons License