GENERAL INFO

Title: spiroxamine_CONF525_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433888
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 1.408085
O1 C11 1.416078
O2 C5 1.419796
O2 C12 1.414392
N3 C18 1.449638
N3 C17 1.449944
N3 C16 1.442210
C4 C7 1.532448
C4 H22 1.100405
C4 C6 1.531651
C4 C8 1.552618
C5 C10 1.518213
C5 C9 1.524887
C6 H23 1.091258
C6 C9 1.525569
C6 H24 1.094459
C7 H26 1.091354
C7 C10 1.527281
C7 H25 1.094430
C8 C15 1.531525
C8 C13 1.530356
C8 C14 1.532248
C9 H28 1.094497
C9 H27 1.094560
C10 H29 1.094132
C10 H30 1.093792
C11 C16 1.521928
C11 H31 1.097357
C11 C12 1.522590
C12 H32 1.097798
C12 H33 1.092047
C13 H35 1.091604
C13 H36 1.092881
C13 H34 1.091648
C14 H39 1.090891
C14 H37 1.092492
C14 H38 1.093390
C15 H42 1.093245
C15 H41 1.092617
C15 H40 1.090817
C16 H44 1.093897
C16 H43 1.095825
C17 C19 1.523843
C17 H46 1.099445
C17 H45 1.096099
C18 H48 1.093414
C18 H47 1.096304
C18 C20 1.528335
C19 H49 1.093668
C19 H50 1.093373
C19 C21 1.521173
C20 H53 1.091041
C20 H51 1.091961
C20 H52 1.090033
C21 H55 1.091326
C21 H54 1.090228
C21 H56 1.092475

Solvation input

CPCM Dielectric -0.01541093Eh

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 -912.31153540 Eh
Nuclear Repulsion 1950.38553823 Eh
Electronic Energy -2862.69707362 Eh
One Electron Energy -5114.30017682 Eh
Two Electron Energy 2251.60310320 Eh
Potential Energy -1820.09802807 Eh
Kinetic Energy 907.78649267 Eh
Virial Ratio 2.00498470
Dispersion correction -0.030828426 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.32350 -5.43680 -0.11330
y -14.05081 14.12525 0.07444
z -4.78161 4.26821 -0.51341
μ [Debye] 1.34970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3115354 Eh
Final Single Point Energy -912.34236382
CPCM Dielectric -0.01541093 Eh
Nuclear Repulsion 1950.38553823 Eh
Dispersion correction -0.030828426 Eh

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