GENERAL INFO

Title: spiroxamine_CONF119_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433982
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 1.421668
O1 C5 1.415131
O2 C12 1.410871
O2 C5 1.406979
N3 C17 1.453109
N3 C18 1.454636
N3 C16 1.447121
C4 H22 1.100311
C4 C7 1.531783
C4 C6 1.532681
C4 C8 1.552270
C5 C10 1.527480
C5 C9 1.516653
C6 H23 1.091101
C6 C9 1.527287
C6 H24 1.094222
C7 H26 1.091461
C7 C10 1.524846
C7 H25 1.094027
C8 C15 1.531691
C8 C13 1.530018
C8 C14 1.531884
C9 H28 1.094253
C9 H27 1.093452
C10 H30 1.093992
C10 H29 1.094840
C11 H31 1.095619
C11 C12 1.532753
C11 C16 1.527632
C12 H33 1.090464
C12 H32 1.098220
C13 H36 1.091668
C13 H34 1.092694
C13 H35 1.091614
C14 H37 1.093077
C14 H38 1.090840
C14 H39 1.092480
C15 H41 1.092996
C15 H40 1.092499
C15 H42 1.090766
C16 H44 1.095649
C16 H43 1.095045
C17 C19 1.524409
C17 H46 1.092815
C17 H45 1.102038
C18 C20 1.519274
C18 H48 1.090332
C18 H47 1.099409
C19 H50 1.093319
C19 H49 1.093523
C19 C21 1.520862
C20 H52 1.090878
C20 H53 1.091119
C20 H51 1.090299
C21 H56 1.090769
C21 H55 1.091795
C21 H54 1.092296

Solvation input

CPCM Dielectric -0.01685063Eh

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 -912.31347330 Eh
Nuclear Repulsion 1928.35742587 Eh
Electronic Energy -2840.67089916 Eh
One Electron Energy -5070.14985458 Eh
Two Electron Energy 2229.47895541 Eh
Potential Energy -1820.10816704 Eh
Kinetic Energy 907.79469375 Eh
Virial Ratio 2.00497775
Dispersion correction -0.029850005 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.13349 -3.41606 -0.28257
y -17.36842 17.40614 0.03771
z 0.42989 -0.20933 0.22056
μ [Debye] 0.91616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3134733 Eh
Final Single Point Energy -912.3433233
CPCM Dielectric -0.01685063 Eh
Nuclear Repulsion 1928.35742587 Eh
Dispersion correction -0.029850005 Eh

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