GENERAL INFO

Title: spiroxamine_CONF265_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433791
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 1.421766
O1 C5 1.421729
O2 C12 1.414402
O2 C5 1.412727
N3 C18 1.458149
N3 C17 1.456176
N3 C16 1.452494
C4 C7 1.531992
C4 H22 1.100326
C4 C6 1.532054
C4 C8 1.551064
C5 C10 1.521178
C5 C9 1.523706
C6 H23 1.091106
C6 C9 1.526258
C6 H24 1.094052
C7 C10 1.525580
C7 H25 1.094794
C7 H26 1.090923
C8 C15 1.529275
C8 C13 1.532174
C8 C14 1.531962
C9 H28 1.094250
C9 H27 1.093852
C10 H30 1.093591
C10 H29 1.094448
C11 C12 1.521273
C11 H31 1.093458
C11 C16 1.528123
C12 H32 1.090934
C12 H33 1.095911
C13 H36 1.090565
C13 H35 1.092249
C13 H34 1.092795
C14 H39 1.093038
C14 H37 1.092307
C14 H38 1.090604
C15 H41 1.091705
C15 H40 1.092439
C15 H42 1.091275
C16 H43 1.093606
C16 H44 1.093953
C17 H46 1.092472
C17 H45 1.102842
C17 C19 1.521492
C18 H48 1.092127
C18 C20 1.520324
C18 H47 1.099611
C19 H49 1.092531
C19 H50 1.092873
C19 C21 1.521767
C20 H51 1.090652
C20 H52 1.090767
C20 H53 1.091105
C21 H56 1.090306
C21 H55 1.091637
C21 H54 1.091285

Solvation input

CPCM Dielectric -0.02001761Eh

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 -912.30283043 Eh
Nuclear Repulsion 1919.85936086 Eh
Electronic Energy -2832.16219130 Eh
One Electron Energy -5053.26177482 Eh
Two Electron Energy 2221.09958352 Eh
Potential Energy -1820.09710269 Eh
Kinetic Energy 907.79427226 Eh
Virial Ratio 2.00496650
Dispersion correction -0.029812779 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.27420 -3.43196 -0.15776
y -14.13949 14.29251 0.15302
z -2.21832 1.70085 -0.51747
μ [Debye] 1.42902

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30283043 Eh
Final Single Point Energy -912.33264321
CPCM Dielectric -0.02001761 Eh
Nuclear Repulsion 1919.85936086 Eh
Dispersion correction -0.029812779 Eh

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