GENERAL INFO

Title: spiroxamine_CONF704_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433864
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 1.411351
O1 C11 1.417788
O2 C5 1.418144
O2 C12 1.411464
N3 C18 1.456089
N3 C17 1.454533
N3 C16 1.446671
C4 C7 1.532553
C4 H22 1.100455
C4 C6 1.532516
C4 C8 1.552829
C5 C10 1.519615
C5 C9 1.522309
C6 H24 1.094233
C6 H23 1.091159
C6 C9 1.526204
C7 H26 1.091601
C7 C10 1.526166
C7 H25 1.093922
C8 C15 1.532313
C8 C13 1.530383
C8 C14 1.532237
C9 H27 1.094334
C9 H28 1.094705
C10 H29 1.094263
C10 H30 1.093989
C11 H31 1.098992
C11 C12 1.518918
C11 C16 1.517034
C12 H32 1.098522
C12 H33 1.091360
C13 H35 1.091767
C13 H36 1.092660
C13 H34 1.091515
C14 H39 1.090850
C14 H37 1.092569
C14 H38 1.093219
C15 H40 1.093231
C15 H42 1.092480
C15 H41 1.090983
C16 H43 1.093969
C16 H44 1.102698
C17 C19 1.530660
C17 H45 1.094240
C17 H46 1.093003
C18 H47 1.091618
C18 H48 1.099725
C18 C20 1.520858
C19 C21 1.521205
C19 H49 1.092614
C19 H50 1.094799
C20 H52 1.091643
C20 H51 1.090956
C20 H53 1.091559
C21 H55 1.091610
C21 H54 1.090205
C21 H56 1.092207

Solvation input

CPCM Dielectric -0.01497511Eh

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 -912.31184294 Eh
Nuclear Repulsion 1926.09987251 Eh
Electronic Energy -2838.41171545 Eh
One Electron Energy -5065.78726903 Eh
Two Electron Energy 2227.37555358 Eh
Potential Energy -1820.09950634 Eh
Kinetic Energy 907.78766340 Eh
Virial Ratio 2.00498374
Dispersion correction -0.030150862 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.97767 -2.40008 -0.42241
y -15.70722 15.45851 -0.24872
z -0.48572 0.63092 0.14520
μ [Debye] 1.29948

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31184294 Eh
Final Single Point Energy -912.3419938
CPCM Dielectric -0.01497511 Eh
Nuclear Repulsion 1926.09987251 Eh
Dispersion correction -0.030150862 Eh

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