GENERAL INFO

Title: spiroxamine_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433938
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 1.420936
O1 C5 1.422750
O2 C12 1.413032
O2 C5 1.407525
N3 C18 1.454044
N3 C17 1.452419
N3 C16 1.449008
C4 C7 1.532302
C4 H22 1.100385
C4 C6 1.531805
C4 C8 1.552374
C5 C10 1.519156
C5 C9 1.525216
C6 H23 1.091087
C6 C9 1.526639
C6 H24 1.094471
C7 C10 1.525344
C7 H25 1.094148
C7 H26 1.091299
C8 C15 1.531849
C8 C13 1.529929
C8 C14 1.532091
C9 H27 1.094142
C9 H28 1.094664
C10 H30 1.093751
C10 H29 1.094491
C11 C12 1.519603
C11 C16 1.526572
C11 H31 1.094173
C12 H33 1.096639
C12 H32 1.090058
C13 H35 1.092839
C13 H34 1.091841
C13 H36 1.091434
C14 H38 1.093183
C14 H39 1.091013
C14 H37 1.092564
C15 H41 1.090840
C15 H42 1.092606
C15 H40 1.093118
C16 H44 1.099799
C16 H43 1.092944
C17 C19 1.529735
C17 H46 1.094607
C17 H45 1.095548
C18 H47 1.093093
C18 C20 1.519704
C18 H48 1.100623
C19 H50 1.093538
C19 H49 1.093731
C19 C21 1.521349
C20 H53 1.091260
C20 H52 1.091370
C20 H51 1.090964
C21 H56 1.092096
C21 H54 1.092160
C21 H55 1.090836

Solvation input

CPCM Dielectric -0.01490486Eh

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 -912.31483272 Eh
Nuclear Repulsion 1872.36541179 Eh
Electronic Energy -2784.68024451 Eh
One Electron Energy -4958.31582983 Eh
Two Electron Energy 2173.63558533 Eh
Potential Energy -1820.10453770 Eh
Kinetic Energy 907.78970498 Eh
Virial Ratio 2.00498478
Dispersion correction -0.028380123 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.45180 -2.85903 -0.40723
y -9.63463 9.28751 -0.34712
z 1.88094 -2.00571 -0.12477
μ [Debye] 1.39660

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31483272 Eh
Final Single Point Energy -912.34321284
CPCM Dielectric -0.01490486 Eh
Nuclear Repulsion 1872.36541179 Eh
Dispersion correction -0.028380123 Eh

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