GENERAL INFO

Title: spiroxamine_CONF818_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433850
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 1.411652
O1 C5 1.417229
O2 C12 1.413223
O2 C5 1.411546
N3 C16 1.446917
N3 C18 1.455123
N3 C17 1.455435
C4 C7 1.532897
C4 H22 1.100291
C4 C6 1.532796
C4 C8 1.553072
C5 C10 1.520198
C5 C9 1.521879
C6 H23 1.091199
C6 C9 1.527296
C6 H24 1.094255
C7 H26 1.091733
C7 C10 1.524935
C7 H25 1.093957
C8 C15 1.531644
C8 C13 1.530423
C8 C14 1.532173
C9 H28 1.094559
C9 H27 1.094134
C10 H30 1.093319
C10 H29 1.094601
C11 C12 1.520880
C11 H31 1.092597
C11 C16 1.530528
C12 H33 1.096476
C12 H32 1.091678
C13 H36 1.091579
C13 H34 1.091990
C13 H35 1.092834
C14 H37 1.090920
C14 H38 1.092654
C14 H39 1.093367
C15 H41 1.093157
C15 H40 1.092561
C15 H42 1.090976
C16 H43 1.104824
C16 H44 1.093143
C17 C19 1.523565
C17 H46 1.091524
C17 H45 1.102348
C18 C20 1.519184
C18 H48 1.092099
C18 H47 1.102946
C19 H49 1.093997
C19 H50 1.093726
C19 C21 1.519808
C20 H52 1.090963
C20 H53 1.091517
C20 H51 1.091189
C21 H56 1.092157
C21 H55 1.090849
C21 H54 1.091947

Solvation input

CPCM Dielectric -0.01743936Eh

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 -912.31239422 Eh
Nuclear Repulsion 1958.49707627 Eh
Electronic Energy -2870.80947048 Eh
One Electron Energy -5131.15667525 Eh
Two Electron Energy 2260.34720477 Eh
Potential Energy -1820.10489658 Eh
Kinetic Energy 907.79250237 Eh
Virial Ratio 2.00497899
Dispersion correction -0.030602015 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.12769 -4.82522 -0.69753
y -16.72167 16.81228 0.09061
z 1.57722 -1.90320 -0.32598
μ [Debye] 1.97054

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31239422 Eh
Final Single Point Energy -912.34299623
CPCM Dielectric -0.01743936 Eh
Nuclear Repulsion 1958.49707627 Eh
Dispersion correction -0.030602015 Eh

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