GENERAL INFO

Title: spiroxamine_CONF213_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433806
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 1.419086
O1 C5 1.420056
O2 C12 1.415903
O2 C5 1.412898
N3 C17 1.456670
N3 C18 1.460032
N3 C16 1.453308
C4 H22 1.100265
C4 C6 1.531754
C4 C7 1.531920
C4 C8 1.551686
C5 C10 1.522862
C5 C9 1.519881
C6 H23 1.091314
C6 C9 1.526188
C6 H24 1.093991
C7 H25 1.094929
C7 H26 1.090718
C7 C10 1.526690
C8 C14 1.531849
C8 C13 1.529806
C8 C15 1.531737
C9 H27 1.093503
C9 H28 1.094233
C10 H30 1.093729
C10 H29 1.094339
C11 H31 1.098686
C11 C16 1.518630
C11 C12 1.517642
C12 H32 1.094550
C12 H33 1.090057
C13 H36 1.091194
C13 H35 1.091798
C13 H34 1.092473
C14 H39 1.092923
C14 H37 1.090749
C14 H38 1.092341
C15 H42 1.092975
C15 H41 1.092316
C15 H40 1.090769
C16 H44 1.092696
C16 H43 1.099109
C17 C19 1.521995
C17 H45 1.103359
C17 H46 1.092492
C18 H47 1.101870
C18 H48 1.089202
C18 C20 1.518258
C19 H49 1.093683
C19 H50 1.093099
C19 C21 1.521457
C20 H52 1.091146
C20 H51 1.091127
C20 H53 1.090674
C21 H56 1.091700
C21 H55 1.091612
C21 H54 1.090281

Solvation input

CPCM Dielectric -0.01857258Eh

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 -912.30171303 Eh
Nuclear Repulsion 1926.56818384 Eh
Electronic Energy -2838.86989686 Eh
One Electron Energy -5067.07572926 Eh
Two Electron Energy 2228.20583240 Eh
Potential Energy -1820.10295652 Eh
Kinetic Energy 907.80124349 Eh
Virial Ratio 2.00495755
Dispersion correction -0.030375520 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.87432 -2.57901 -0.70469
y -13.63279 13.33155 -0.30124
z -0.24409 -0.11188 -0.35597
μ [Debye] 2.14787

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30171303 Eh
Final Single Point Energy -912.33208855
CPCM Dielectric -0.01857258 Eh
Nuclear Repulsion 1926.56818384 Eh
Dispersion correction -0.030375520 Eh

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