GENERAL INFO

Title: spiroxamine_CONF225_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433959
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 1.416980
O1 C5 1.419909
O2 C12 1.413535
O2 C5 1.410082
N3 C17 1.455511
N3 C18 1.458410
N3 C16 1.452617
C4 H22 1.100429
C4 C6 1.532026
C4 C7 1.532233
C4 C8 1.552220
C5 C10 1.523194
C5 C9 1.519536
C6 H23 1.091320
C6 C9 1.526773
C6 H24 1.094246
C7 H25 1.094395
C7 H26 1.091405
C7 C10 1.525798
C8 C13 1.532256
C8 C15 1.530147
C8 C14 1.531946
C9 H27 1.093754
C9 H28 1.094581
C10 H30 1.094113
C10 H29 1.094670
C11 C12 1.517807
C11 H31 1.099552
C11 C16 1.519244
C12 H33 1.090689
C12 H32 1.095580
C13 H35 1.093184
C13 H34 1.090954
C13 H36 1.092564
C14 H37 1.093247
C14 H38 1.092649
C14 H39 1.090872
C15 H42 1.091675
C15 H41 1.091480
C15 H40 1.092769
C16 H44 1.093460
C16 H43 1.099354
C17 H45 1.103434
C17 H46 1.092547
C17 C19 1.521684
C18 C20 1.518263
C18 H47 1.102243
C18 H48 1.089072
C19 H50 1.093310
C19 H49 1.094059
C19 C21 1.521197
C20 H51 1.090505
C20 H52 1.090978
C20 H53 1.091051
C21 H56 1.091822
C21 H55 1.092001
C21 H54 1.090676

Solvation input

CPCM Dielectric -0.01495733Eh

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 -912.31435266 Eh
Nuclear Repulsion 1930.49428040 Eh
Electronic Energy -2842.80863306 Eh
One Electron Energy -5074.77740865 Eh
Two Electron Energy 2231.96877559 Eh
Potential Energy -1820.11008061 Eh
Kinetic Energy 907.79572795 Eh
Virial Ratio 2.00497758
Dispersion correction -0.030567994 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.10468 -2.78030 -0.67562
y -13.78748 13.49503 -0.29245
z -0.30584 -0.01137 -0.31721
μ [Debye] 2.03758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31435266 Eh
Final Single Point Energy -912.34492065
CPCM Dielectric -0.01495733 Eh
Nuclear Repulsion 1930.4942804 Eh
Dispersion correction -0.030567994 Eh

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