GENERAL INFO

Title: spiroxamine_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433926
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 1.422664
O1 C5 1.420648
O2 C12 1.411102
O2 C5 1.406778
N3 C17 1.454048
N3 C16 1.448974
N3 C18 1.452700
C4 C7 1.532234
C4 H22 1.100353
C4 C6 1.532158
C4 C8 1.551794
C5 C9 1.525042
C5 C10 1.519063
C6 C9 1.526659
C6 H23 1.091171
C6 H24 1.094442
C7 C10 1.524878
C7 H25 1.094691
C7 H26 1.091180
C8 C15 1.529445
C8 C13 1.532398
C8 C14 1.532151
C9 H28 1.094751
C9 H27 1.094324
C10 H30 1.093856
C10 H29 1.094759
C11 C12 1.525904
C11 H31 1.094898
C11 C16 1.530742
C12 H33 1.096574
C12 H32 1.091249
C13 H36 1.092430
C13 H35 1.093283
C13 H34 1.090845
C14 H37 1.093224
C14 H38 1.092493
C14 H39 1.090829
C15 H40 1.091696
C15 H42 1.092752
C15 H41 1.091707
C16 H43 1.094366
C16 H44 1.094427
C17 H45 1.093927
C17 H46 1.101785
C17 C19 1.525888
C18 H48 1.100658
C18 H47 1.092525
C18 C20 1.517553
C19 C21 1.520166
C19 H50 1.093745
C19 H49 1.093563
C20 H51 1.090081
C20 H53 1.091216
C20 H52 1.091274
C21 H55 1.089891
C21 H56 1.091265
C21 H54 1.092485

Solvation input

CPCM Dielectric -0.01544387Eh

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 -912.31215903 Eh
Nuclear Repulsion 1917.99746151 Eh
Electronic Energy -2830.30962054 Eh
One Electron Energy -5049.60794895 Eh
Two Electron Energy 2219.29832841 Eh
Potential Energy -1820.10058926 Eh
Kinetic Energy 907.78843023 Eh
Virial Ratio 2.00498324
Dispersion correction -0.030225925 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.41858 -3.52953 -0.11095
y -13.51939 13.75188 0.23249
z -1.02002 0.37521 -0.64481
μ [Debye] 1.76493

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31215903 Eh
Final Single Point Energy -912.34238496
CPCM Dielectric -0.01544387 Eh
Nuclear Repulsion 1917.99746151 Eh
Dispersion correction -0.030225925 Eh

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