GENERAL INFO

Title: spiroxamine_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433902
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 1.415480
O1 C5 1.414213
O2 C12 1.414012
O2 C5 1.415273
N3 C18 1.455871
N3 C17 1.457029
N3 C16 1.450440
C4 H22 1.100301
C4 C6 1.532348
C4 C7 1.532406
C4 C8 1.552577
C5 C10 1.520332
C5 C9 1.522230
C6 H23 1.091405
C6 C9 1.526150
C6 H24 1.093966
C7 H25 1.094672
C7 H26 1.091159
C7 C10 1.526367
C8 C15 1.532138
C8 C14 1.529871
C8 C13 1.531634
C9 H27 1.094322
C9 H28 1.094681
C10 H30 1.094142
C10 H29 1.094335
C11 H31 1.099982
C11 C16 1.519656
C11 C12 1.517275
C12 H33 1.091456
C12 H32 1.095098
C13 H35 1.093303
C13 H34 1.092604
C13 H36 1.090880
C14 H37 1.091526
C14 H38 1.091980
C14 H39 1.092728
C15 H40 1.093161
C15 H42 1.090830
C15 H41 1.092581
C16 H43 1.099557
C16 H44 1.093006
C17 H45 1.103013
C17 H46 1.090253
C17 C19 1.522236
C18 H48 1.091735
C18 H47 1.102291
C18 C20 1.518165
C19 C21 1.520883
C19 H50 1.093438
C19 H49 1.093809
C20 H51 1.090994
C20 H53 1.091394
C20 H52 1.091633
C21 H56 1.092404
C21 H55 1.090762
C21 H54 1.091902

Solvation input

CPCM Dielectric -0.01505204Eh

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 -912.31420096 Eh
Nuclear Repulsion 1938.97195797 Eh
Electronic Energy -2851.28615893 Eh
One Electron Energy -5091.79352990 Eh
Two Electron Energy 2240.50737098 Eh
Potential Energy -1820.10709541 Eh
Kinetic Energy 907.79289445 Eh
Virial Ratio 2.00498055
Dispersion correction -0.030528808 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.19024 -4.75278 -0.56254
y -14.32988 14.18865 -0.14123
z -0.39730 -0.18152 -0.57882
μ [Debye] 2.08278

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31420096 Eh
Final Single Point Energy -912.34472977
CPCM Dielectric -0.01505204 Eh
Nuclear Repulsion 1938.97195797 Eh
Dispersion correction -0.030528808 Eh

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