GENERAL INFO

Title: spiroxamine_CONF165_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433815
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 1.418969
O1 C11 1.424515
O2 C5 1.410248
O2 C12 1.414087
N3 C18 1.456834
N3 C17 1.456493
N3 C16 1.452424
C4 C7 1.531519
C4 H22 1.100191
C4 C6 1.532291
C4 C8 1.551188
C5 C10 1.526788
C5 C9 1.516529
C6 H23 1.090759
C6 C9 1.526798
C6 H24 1.093964
C7 C10 1.525062
C7 H25 1.093421
C7 H26 1.091009
C8 C14 1.532210
C8 C13 1.530187
C8 C15 1.532414
C9 H28 1.094088
C9 H27 1.093132
C10 H29 1.094408
C10 H30 1.093871
C11 H31 1.095986
C11 C12 1.526834
C11 C16 1.527450
C12 H32 1.097598
C12 H33 1.089586
C13 H35 1.091976
C13 H36 1.091379
C13 H34 1.092396
C14 H38 1.090674
C14 H39 1.092185
C14 H37 1.092807
C15 H42 1.092812
C15 H41 1.092173
C15 H40 1.090649
C16 H44 1.094013
C16 H43 1.093124
C17 H46 1.093695
C17 H45 1.101957
C17 C19 1.523605
C18 C20 1.517274
C18 H48 1.100155
C18 H47 1.092750
C19 H50 1.093217
C19 H49 1.093036
C19 C21 1.520885
C20 H52 1.090615
C20 H53 1.088874
C20 H51 1.090538
C21 H54 1.090047
C21 H56 1.090547
C21 H55 1.092016

Solvation input

CPCM Dielectric -0.02028689Eh

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 -912.30217268 Eh
Nuclear Repulsion 1932.58216571 Eh
Electronic Energy -2844.88433839 Eh
One Electron Energy -5078.70614182 Eh
Two Electron Energy 2233.82180342 Eh
Potential Energy -1820.09968255 Eh
Kinetic Energy 907.79750987 Eh
Virial Ratio 2.00496219
Dispersion correction -0.030824128 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.84518 -4.12279 -0.27762
y -13.42188 13.50684 0.08495
z -0.39765 0.60882 0.21117
μ [Debye] 0.91250

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30217268 Eh
Final Single Point Energy -912.33299681
CPCM Dielectric -0.02028689 Eh
Nuclear Repulsion 1932.58216571 Eh
Dispersion correction -0.030824128 Eh

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