GENERAL INFO

Title: spiroxamine_CONF205_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433809
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 1.420274
O1 C5 1.410473
O2 C12 1.415135
O2 C5 1.420667
N3 C18 1.454058
N3 C17 1.452839
N3 C16 1.448604
C4 H22 1.100140
C4 C6 1.531974
C4 C7 1.531785
C4 C8 1.551927
C5 C10 1.518907
C5 C9 1.523260
C6 H23 1.091314
C6 C9 1.526300
C6 H24 1.093889
C7 H26 1.090716
C7 C10 1.526388
C7 H25 1.094655
C8 C14 1.530042
C8 C15 1.531583
C8 C13 1.531676
C9 H27 1.094104
C9 H28 1.094364
C10 H30 1.093632
C10 H29 1.093919
C11 C12 1.518482
C11 C16 1.526391
C11 H31 1.095921
C12 H32 1.097724
C12 H33 1.090919
C13 H34 1.090689
C13 H35 1.092245
C13 H36 1.092902
C14 H39 1.091903
C14 H37 1.092413
C14 H38 1.091173
C15 H40 1.092886
C15 H42 1.090671
C15 H41 1.092342
C16 H44 1.095598
C16 H43 1.093645
C17 C19 1.529293
C17 H45 1.095077
C17 H46 1.094754
C18 H47 1.092746
C18 C20 1.519892
C18 H48 1.098970
C19 H50 1.092690
C19 H49 1.093578
C19 C21 1.521913
C20 H53 1.089514
C20 H52 1.090834
C20 H51 1.090572
C21 H55 1.090339
C21 H54 1.091696
C21 H56 1.091948

Solvation input

CPCM Dielectric -0.01931400Eh

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 -912.30147188 Eh
Nuclear Repulsion 1926.39894313 Eh
Electronic Energy -2838.70041501 Eh
One Electron Energy -5066.29182267 Eh
Two Electron Energy 2227.59140766 Eh
Potential Energy -1820.10607929 Eh
Kinetic Energy 907.80460740 Eh
Virial Ratio 2.00495356
Dispersion correction -0.030131389 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.35434 -4.66231 -0.30797
y -13.79429 13.73356 -0.06073
z -3.49249 2.91663 -0.57585
μ [Debye] 1.66704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30147188 Eh
Final Single Point Energy -912.33160327
CPCM Dielectric -0.019314 Eh
Nuclear Repulsion 1926.39894313 Eh
Dispersion correction -0.030131389 Eh

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