GENERAL INFO

Title: spiroxamine_CONF826_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433845
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 C5 1.418603
O1 C11 1.416094
O2 C12 1.410417
O2 C5 1.406758
N3 C17 1.453210
N3 C18 1.455544
N3 C16 1.449397
C4 H22 1.100536
C4 C6 1.532607
C4 C8 1.551503
C4 C7 1.531143
C5 C10 1.518204
C5 C9 1.526258
C6 H23 1.091433
C6 C9 1.527675
C6 H24 1.094312
C7 H26 1.091526
C7 H25 1.094256
C7 C10 1.523701
C8 C14 1.531718
C8 C15 1.532360
C8 C13 1.529730
C9 H27 1.094419
C9 H28 1.094688
C10 H29 1.094672
C10 H30 1.092459
C11 C12 1.528534
C11 C16 1.527145
C11 H31 1.096397
C12 H32 1.090198
C12 H33 1.096855
C13 H35 1.092831
C13 H34 1.091767
C13 H36 1.091649
C14 H38 1.090856
C14 H37 1.093293
C14 H39 1.092525
C15 H41 1.093297
C15 H40 1.092646
C15 H42 1.091006
C16 H44 1.099659
C16 H43 1.093491
C17 H45 1.093262
C17 H46 1.104360
C17 C19 1.523261
C18 H48 1.102075
C18 C20 1.519863
C18 H47 1.090846
C19 C21 1.520919
C19 H50 1.093206
C19 H49 1.093397
C20 H51 1.090875
C20 H52 1.091953
C20 H53 1.091620
C21 H56 1.090890
C21 H54 1.091938
C21 H55 1.092154

Solvation input

CPCM Dielectric -0.01697744Eh

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 -912.31013347 Eh
Nuclear Repulsion 1961.30746367 Eh
Electronic Energy -2873.61759714 Eh
One Electron Energy -5136.97804565 Eh
Two Electron Energy 2263.36044851 Eh
Potential Energy -1820.09955485 Eh
Kinetic Energy 907.78942138 Eh
Virial Ratio 2.00497991
Dispersion correction -0.031483760 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.72612 -6.24858 -0.52246
y -13.27442 13.50877 0.23436
z 3.03845 -3.60669 -0.56824
μ [Debye] 2.05051

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31013347 Eh
Final Single Point Energy -912.34161723
CPCM Dielectric -0.01697744 Eh
Nuclear Repulsion 1961.30746367 Eh
Dispersion correction -0.031483760 Eh

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