GENERAL INFO

Title: spiroxamine_CONF638_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433724
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 1.408661
O1 C11 1.416302
O2 C5 1.413350
O2 C12 1.418268
N3 C16 1.449952
N3 C18 1.455203
N3 C17 1.456488
C4 C7 1.532422
C4 C6 1.531987
C4 H22 1.099996
C4 C8 1.552354
C5 C10 1.515024
C5 C9 1.525777
C6 H23 1.090777
C6 C9 1.525100
C6 H24 1.093948
C7 H25 1.093318
C7 H26 1.090949
C7 C10 1.527131
C8 C15 1.530800
C8 C14 1.531299
C8 C13 1.531608
C9 H27 1.094126
C9 H28 1.094205
C10 H30 1.093146
C10 H29 1.093594
C11 H31 1.096389
C11 C12 1.539187
C11 C16 1.516157
C12 H32 1.093244
C12 H33 1.092796
C13 H36 1.092845
C13 H34 1.092096
C13 H35 1.090582
C14 H39 1.090677
C14 H38 1.092219
C14 H37 1.092901
C15 H41 1.091169
C15 H40 1.092243
C15 H42 1.091880
C16 H44 1.094229
C16 H43 1.101396
C17 H46 1.091876
C17 C19 1.523261
C17 H45 1.098759
C18 H47 1.092680
C18 H48 1.093374
C18 C20 1.525660
C19 C21 1.521016
C19 H49 1.093022
C19 H50 1.093036
C20 H53 1.090916
C20 H52 1.090894
C20 H51 1.090589
C21 H54 1.089383
C21 H55 1.091598
C21 H56 1.090662

Solvation input

CPCM Dielectric -0.02377885Eh

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 -912.30195568 Eh
Nuclear Repulsion 1938.94011725 Eh
Electronic Energy -2851.24207292 Eh
One Electron Energy -5092.06871613 Eh
Two Electron Energy 2240.82664321 Eh
Potential Energy -1820.11894627 Eh
Kinetic Energy 907.81699059 Eh
Virial Ratio 2.00494038
Dispersion correction -0.030384638 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.78453 -3.53016 -0.74563
y -15.69372 15.61225 -0.08147
z -1.67555 0.87220 -0.80334
μ [Debye] 2.79362

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30195568 Eh
Final Single Point Energy -912.33234032
CPCM Dielectric -0.02377885 Eh
Nuclear Repulsion 1938.94011725 Eh
Dispersion correction -0.030384638 Eh

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