GENERAL INFO

Title: spiroxamine_CONF80_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433853
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 1.419384
O1 C5 1.422201
O2 C12 1.413083
O2 C5 1.408946
N3 C17 1.453413
N3 C18 1.454355
N3 C16 1.451023
C4 H22 1.100481
C4 C6 1.532019
C4 C7 1.532115
C4 C8 1.551980
C5 C10 1.520747
C5 C9 1.524628
C6 C9 1.525968
C6 H23 1.091430
C6 H24 1.094221
C7 C10 1.526368
C7 H25 1.094658
C7 H26 1.091031
C8 C13 1.529759
C8 C15 1.532098
C8 C14 1.532046
C9 H28 1.094498
C9 H27 1.094102
C10 H30 1.093802
C10 H29 1.094608
C11 H31 1.093873
C11 C12 1.518608
C11 C16 1.527227
C12 H33 1.096648
C12 H32 1.090470
C13 H34 1.091501
C13 H36 1.091845
C13 H35 1.092864
C14 H37 1.090874
C14 H39 1.093209
C14 H38 1.092594
C15 H40 1.093279
C15 H42 1.092532
C15 H41 1.090971
C16 H43 1.093873
C16 H44 1.100394
C17 C19 1.528753
C17 H46 1.093797
C17 H45 1.094672
C18 H48 1.101326
C18 C20 1.518433
C18 H47 1.092525
C19 H49 1.094346
C19 C21 1.521104
C19 H50 1.093526
C20 H52 1.090790
C20 H51 1.091217
C20 H53 1.090704
C21 H56 1.092161
C21 H55 1.092107
C21 H54 1.090847

Solvation input

CPCM Dielectric -0.01506144Eh

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 -912.31538993 Eh
Nuclear Repulsion 1864.47002232 Eh
Electronic Energy -2776.78541225 Eh
One Electron Energy -4942.47062619 Eh
Two Electron Energy 2165.68521394 Eh
Potential Energy -1820.10234962 Eh
Kinetic Energy 907.78695969 Eh
Virial Ratio 2.00498843
Dispersion correction -0.028088032 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.84554 -1.24170 -0.39616
y -10.15852 9.87619 -0.28233
z -0.20904 -0.00758 -0.21662
μ [Debye] 1.35356

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31538993 Eh
Final Single Point Energy -912.34347796
CPCM Dielectric -0.01506144 Eh
Nuclear Repulsion 1864.47002232 Eh
Dispersion correction -0.028088032 Eh

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