GENERAL INFO

Title: spiroxamine_CONF131_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433821
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 1.420918
O1 C11 1.422858
O2 C5 1.409759
O2 C12 1.414384
N3 C17 1.457936
N3 C16 1.453346
N3 C18 1.457954
C4 C7 1.532230
C4 H22 1.100193
C4 C6 1.532701
C4 C8 1.551872
C5 C10 1.519391
C5 C9 1.524208
C6 H24 1.094044
C6 H23 1.090870
C6 C9 1.526781
C7 H26 1.091001
C7 C10 1.525706
C7 H25 1.094291
C8 C14 1.531840
C8 C15 1.529820
C8 C13 1.531642
C9 H27 1.094046
C9 H28 1.094235
C10 H29 1.094315
C10 H30 1.093533
C11 C12 1.525538
C11 H31 1.094185
C11 C16 1.530419
C12 H32 1.090628
C12 H33 1.095739
C13 H36 1.090643
C13 H35 1.092254
C13 H34 1.092966
C14 H37 1.092984
C14 H38 1.092251
C14 H39 1.090731
C15 H40 1.091346
C15 H41 1.092428
C15 H42 1.091251
C16 H44 1.093737
C16 H43 1.093855
C17 H45 1.093431
C17 H46 1.102106
C17 C19 1.523897
C18 H47 1.091368
C18 C20 1.517643
C18 H48 1.099338
C19 H50 1.092677
C19 C21 1.521209
C19 H49 1.092724
C20 H51 1.090622
C20 H52 1.090679
C20 H53 1.089283
C21 H56 1.091527
C21 H54 1.091782
C21 H55 1.090347

Solvation input

CPCM Dielectric -0.01979784Eh

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 -912.30250465 Eh
Nuclear Repulsion 1916.85563240 Eh
Electronic Energy -2829.15813705 Eh
One Electron Energy -5047.37175237 Eh
Two Electron Energy 2218.21361532 Eh
Potential Energy -1820.09512224 Eh
Kinetic Energy 907.79261759 Eh
Virial Ratio 2.00496797
Dispersion correction -0.029950067 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.81946 -3.94241 -0.12295
y -14.60252 14.72225 0.11972
z -1.69017 0.98843 -0.70174
μ [Debye] 1.83624

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30250465 Eh
Final Single Point Energy -912.33245472
CPCM Dielectric -0.01979784 Eh
Nuclear Repulsion 1916.8556324 Eh
Dispersion correction -0.029950067 Eh

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