GENERAL INFO

Title: spiroxamine_CONF496_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433749
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 1.423675
O1 C5 1.420344
O2 C12 1.415397
O2 C5 1.409230
N3 C16 1.453000
N3 C17 1.458084
N3 C18 1.458608
C4 H22 1.100264
C4 C6 1.531557
C4 C8 1.551307
C4 C7 1.531495
C5 C10 1.526487
C5 C9 1.516999
C6 H23 1.091029
C6 C9 1.526338
C6 H24 1.093910
C7 H25 1.094443
C7 H26 1.090974
C7 C10 1.526283
C8 C15 1.531911
C8 C14 1.529595
C8 C13 1.531840
C9 H28 1.094014
C9 H27 1.093161
C10 H30 1.093694
C10 H29 1.094368
C11 C16 1.519808
C11 H31 1.094910
C11 C12 1.528719
C12 H32 1.095921
C12 H33 1.090077
C13 H34 1.093000
C13 H36 1.092274
C13 H35 1.090753
C14 H37 1.091385
C14 H38 1.091540
C14 H39 1.092475
C15 H42 1.090744
C15 H40 1.092952
C15 H41 1.092227
C16 H44 1.101354
C16 H43 1.094482
C17 H45 1.092827
C17 H46 1.093403
C17 C19 1.527185
C18 H47 1.101032
C18 H48 1.093108
C18 C20 1.516676
C19 H49 1.093542
C19 H50 1.093499
C19 C21 1.521294
C20 H53 1.090458
C20 H51 1.090729
C20 H52 1.091143
C21 H54 1.091814
C21 H55 1.090218
C21 H56 1.091841

Solvation input

CPCM Dielectric -0.01977626Eh

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 -912.30353988 Eh
Nuclear Repulsion 1874.17244629 Eh
Electronic Energy -2786.47598617 Eh
One Electron Energy -4961.73820678 Eh
Two Electron Energy 2175.26222062 Eh
Potential Energy -1820.09806246 Eh
Kinetic Energy 907.79452258 Eh
Virial Ratio 2.00496700
Dispersion correction -0.028404770 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.09720 -0.38371 -0.48091
y -12.56450 11.87914 -0.68537
z 0.42734 -0.13130 0.29604
μ [Debye] 2.25726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30353988 Eh
Final Single Point Energy -912.33194465
CPCM Dielectric -0.01977626 Eh
Nuclear Repulsion 1874.17244629 Eh
Dispersion correction -0.028404770 Eh

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