GENERAL INFO

Title: spiroxamine_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433963
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 1.419902
O1 C5 1.421129
O2 C12 1.413514
O2 C5 1.408449
N3 C16 1.450177
N3 C17 1.455290
N3 C18 1.454415
C4 H22 1.100393
C4 C6 1.531709
C4 C7 1.532450
C4 C8 1.551836
C5 C9 1.524417
C5 C10 1.519786
C6 H23 1.091140
C6 H24 1.094169
C6 C9 1.526350
C7 C10 1.526231
C7 H26 1.091279
C7 H25 1.094005
C8 C15 1.529952
C8 C14 1.531758
C8 C13 1.532598
C9 H27 1.094065
C9 H28 1.094587
C10 H30 1.093890
C10 H29 1.094510
C11 C12 1.519086
C11 H31 1.093751
C11 C16 1.526289
C12 H32 1.090427
C12 H33 1.096665
C13 H34 1.090897
C13 H36 1.092510
C13 H35 1.093249
C14 H39 1.092598
C14 H37 1.090960
C14 H38 1.093283
C15 H40 1.092816
C15 H42 1.091680
C15 H41 1.091569
C16 H43 1.093533
C16 H44 1.099520
C17 H46 1.100400
C17 H45 1.094207
C17 C19 1.524737
C18 H48 1.093357
C18 C20 1.526544
C18 H47 1.093788
C19 H49 1.094491
C19 C21 1.520502
C19 H50 1.093722
C20 H53 1.091236
C20 H52 1.091425
C20 H51 1.091242
C21 H54 1.090308
C21 H55 1.091090
C21 H56 1.092349

Solvation input

CPCM Dielectric -0.01470215Eh

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 -912.31432523 Eh
Nuclear Repulsion 1886.67120494 Eh
Electronic Energy -2798.98553017 Eh
One Electron Energy -4986.91969418 Eh
Two Electron Energy 2187.93416401 Eh
Potential Energy -1820.10485504 Eh
Kinetic Energy 907.79052981 Eh
Virial Ratio 2.00498330
Dispersion correction -0.029036209 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.39374 -2.77026 -0.37652
y -6.89246 6.67047 -0.22199
z -2.63154 2.38629 -0.24525
μ [Debye] 1.27393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31432523 Eh
Final Single Point Energy -912.34336144
CPCM Dielectric -0.01470215 Eh
Nuclear Repulsion 1886.67120494 Eh
Dispersion correction -0.029036209 Eh

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