GENERAL INFO

Title: spiroxamine_CONF879_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433835
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 1.414174
O1 C5 1.411437
O2 C12 1.411657
O2 C5 1.407323
N3 C17 1.458832
N3 C16 1.447993
N3 C18 1.455968
C4 H22 1.100293
C4 C7 1.532908
C4 C6 1.533079
C4 C8 1.553056
C5 C10 1.526566
C5 C9 1.516918
C6 H23 1.091092
C6 C9 1.526739
C6 H24 1.093961
C7 H26 1.091382
C7 C10 1.525749
C7 H25 1.094009
C8 C13 1.531858
C8 C14 1.530928
C8 C15 1.531772
C9 H27 1.093485
C9 H28 1.094170
C10 H30 1.093957
C10 H29 1.094763
C11 H31 1.094489
C11 C12 1.538119
C11 C16 1.519720
C12 H32 1.097350
C12 H33 1.090612
C13 H36 1.093237
C13 H35 1.092576
C13 H34 1.090825
C14 H38 1.091793
C14 H37 1.092830
C14 H39 1.091479
C15 H41 1.093234
C15 H40 1.090960
C15 H42 1.092600
C16 H44 1.093769
C16 H43 1.105882
C17 H46 1.100411
C17 C19 1.528062
C17 H45 1.093005
C18 C20 1.518362
C18 H48 1.102670
C18 H47 1.092442
C19 H50 1.094173
C19 C21 1.520210
C19 H49 1.091491
C20 H53 1.090817
C20 H51 1.091083
C20 H52 1.091327
C21 H56 1.092530
C21 H54 1.090129
C21 H55 1.091354

Solvation input

CPCM Dielectric -0.01775965Eh

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 -912.31125497 Eh
Nuclear Repulsion 1974.99955473 Eh
Electronic Energy -2887.31080970 Eh
One Electron Energy -5164.02742616 Eh
Two Electron Energy 2276.71661645 Eh
Potential Energy -1820.10369203 Eh
Kinetic Energy 907.79243706 Eh
Virial Ratio 2.00497781
Dispersion correction -0.031878412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.09696 -3.95359 -0.85663
y -18.83109 18.86848 0.03739
z 1.12496 -0.59831 0.52665
μ [Debye] 2.55772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31125497 Eh
Final Single Point Energy -912.34313338
CPCM Dielectric -0.01775965 Eh
Nuclear Repulsion 1974.99955473 Eh
Dispersion correction -0.031878412 Eh

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