GENERAL INFO

Title: spiroxamine_CONF854_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433699
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 1.414335
O1 C11 1.419267
O2 C5 1.419331
O2 C12 1.414765
N3 C17 1.458716
N3 C16 1.449869
N3 C18 1.453685
C4 C7 1.531988
C4 C6 1.532249
C4 H22 1.100193
C4 C8 1.551662
C5 C9 1.521874
C5 C10 1.520641
C6 H23 1.090942
C6 C9 1.527124
C6 H24 1.094264
C7 H25 1.093950
C7 H26 1.091010
C7 C10 1.525440
C8 C13 1.529691
C8 C15 1.531700
C8 C14 1.531549
C9 H28 1.094268
C9 H27 1.094029
C10 H30 1.093829
C10 H29 1.093958
C11 C12 1.514726
C11 H31 1.099195
C11 C16 1.512838
C12 H33 1.090327
C12 H32 1.097933
C13 H36 1.091249
C13 H35 1.092472
C13 H34 1.091443
C14 H37 1.093016
C14 H39 1.092267
C14 H38 1.090672
C15 H42 1.090628
C15 H40 1.092189
C15 H41 1.092935
C16 H44 1.093621
C16 H43 1.101086
C17 H46 1.093738
C17 H45 1.098062
C17 C19 1.521584
C18 H47 1.093236
C18 H48 1.093671
C18 C20 1.525037
C19 H50 1.093718
C19 H49 1.093915
C19 C21 1.521048
C20 H52 1.091236
C20 H53 1.091118
C20 H51 1.091066
C21 H56 1.090313
C21 H54 1.092073
C21 H55 1.091673

Solvation input

CPCM Dielectric -0.02295032Eh

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 -912.30273266 Eh
Nuclear Repulsion 1892.81421797 Eh
Electronic Energy -2805.11695063 Eh
One Electron Energy -4999.67021865 Eh
Two Electron Energy 2194.55326802 Eh
Potential Energy -1820.11423409 Eh
Kinetic Energy 907.81150143 Eh
Virial Ratio 2.00494732
Dispersion correction -0.027906174 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.56464 -1.47557 -0.91093
y -14.45159 14.50768 0.05609
z -1.12792 1.17943 0.05151
μ [Debye] 2.32347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30273266 Eh
Final Single Point Energy -912.33063883
CPCM Dielectric -0.02295032 Eh
Nuclear Repulsion 1892.81421797 Eh
Dispersion correction -0.027906174 Eh

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