GENERAL INFO

Title: spiroxamine_CONF152_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433818
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 1.415167
O1 C11 1.422678
O2 C5 1.410436
O2 C12 1.413654
N3 C18 1.457850
N3 C17 1.456151
N3 C16 1.450244
C4 C7 1.532124
C4 H22 1.100198
C4 C6 1.532295
C4 C8 1.550963
C5 C10 1.527332
C5 C9 1.516366
C6 H23 1.090755
C6 C9 1.526627
C6 H24 1.093969
C7 H26 1.090924
C7 C10 1.525004
C7 H25 1.094242
C8 C14 1.532521
C8 C15 1.530244
C8 C13 1.531851
C9 H28 1.093917
C9 H27 1.093153
C10 H29 1.094392
C10 H30 1.093446
C11 H31 1.094456
C11 C12 1.533772
C11 C16 1.526621
C12 H33 1.089692
C12 H32 1.097264
C13 H34 1.090788
C13 H36 1.092316
C13 H35 1.093093
C14 H37 1.092934
C14 H38 1.092153
C14 H39 1.090600
C15 H40 1.091555
C15 H41 1.092447
C15 H42 1.091365
C16 H43 1.094326
C16 H44 1.094935
C17 H46 1.092213
C17 C19 1.524951
C17 H45 1.101393
C18 H48 1.091995
C18 C20 1.518698
C18 H47 1.099368
C19 H50 1.093597
C19 C21 1.521157
C19 H49 1.093923
C20 H51 1.090400
C20 H52 1.090764
C20 H53 1.090747
C21 H56 1.090615
C21 H54 1.092104
C21 H55 1.091927

Solvation input

CPCM Dielectric -0.02112762Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30282089 Eh
Nuclear Repulsion 1914.55891072 Eh
Electronic Energy -2826.86173161 Eh
One Electron Energy -5042.55665320 Eh
Two Electron Energy 2215.69492159 Eh
Potential Energy -1820.09902365 Eh
Kinetic Energy 907.79620276 Eh
Virial Ratio 2.00496435
Dispersion correction -0.029578553 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.66188 -1.87316 -0.21128
y -14.83800 14.82774 -0.01026
z -1.61614 1.92891 0.31277
μ [Debye] 0.95975

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30282089 Eh
Final Single Point Energy -912.33239944
CPCM Dielectric -0.02112762 Eh
Nuclear Repulsion 1914.55891072 Eh
Dispersion correction -0.029578553 Eh

Report data Creative Commons License
This HTML file Creative Commons License