GENERAL INFO

Title: spiroxamine_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433931
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 1.420442
O1 C5 1.416929
O2 C12 1.409996
O2 C5 1.407299
N3 C16 1.449775
N3 C18 1.456572
N3 C17 1.455762
C4 C7 1.532032
C4 H22 1.100336
C4 C6 1.531779
C4 C8 1.552679
C5 C10 1.526790
C5 C9 1.516886
C6 H23 1.090803
C6 C9 1.527091
C6 H24 1.094387
C7 C10 1.526531
C7 H25 1.094194
C7 H26 1.091603
C8 C13 1.532267
C8 C15 1.530204
C8 C14 1.531818
C9 H28 1.094200
C9 H27 1.093496
C10 H30 1.094031
C10 H29 1.094862
C11 C16 1.519431
C11 H31 1.096220
C11 C12 1.530951
C12 H32 1.098157
C12 H33 1.090728
C13 H36 1.090831
C13 H35 1.092603
C13 H34 1.093325
C14 H37 1.092914
C14 H38 1.092601
C14 H39 1.090834
C15 H42 1.091384
C15 H40 1.091843
C15 H41 1.092884
C16 H44 1.102282
C16 H43 1.093551
C17 H45 1.093707
C17 H46 1.102118
C17 C19 1.523576
C18 C20 1.525793
C18 H48 1.090186
C18 H47 1.093559
C19 H49 1.093156
C19 H50 1.093094
C19 C21 1.521442
C20 H53 1.091390
C20 H51 1.091255
C20 H52 1.091643
C21 H55 1.091970
C21 H56 1.090764
C21 H54 1.091956

Solvation input

CPCM Dielectric -0.01604723Eh

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 -912.31432929 Eh
Nuclear Repulsion 1912.08293551 Eh
Electronic Energy -2824.39726480 Eh
One Electron Energy -5037.62744909 Eh
Two Electron Energy 2213.23018429 Eh
Potential Energy -1820.09949239 Eh
Kinetic Energy 907.78516309 Eh
Virial Ratio 2.00498925
Dispersion correction -0.029882104 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.14159 -2.38735 -0.24576
y -16.50743 16.07963 -0.42780
z 1.34000 -0.59884 0.74116
μ [Debye] 2.26309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31432929 Eh
Final Single Point Energy -912.3442114
CPCM Dielectric -0.01604723 Eh
Nuclear Repulsion 1912.08293551 Eh
Dispersion correction -0.029882104 Eh

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