GENERAL INFO

Title: spiroxamine_CONF219_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433804
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 1.418498
O1 C5 1.408099
O2 C12 1.416989
O2 C5 1.413290
N3 C16 1.450770
N3 C18 1.457920
N3 C17 1.457126
C4 H22 1.100200
C4 C6 1.531515
C4 C7 1.531833
C4 C8 1.551251
C5 C10 1.515561
C5 C9 1.525605
C6 H23 1.091040
C6 C9 1.525607
C6 H24 1.093969
C7 H26 1.090748
C7 C10 1.526977
C7 H25 1.094188
C8 C15 1.529910
C8 C13 1.531585
C8 C14 1.531598
C9 H27 1.094307
C9 H28 1.094144
C10 H30 1.093401
C10 H29 1.093620
C11 C12 1.538743
C11 H31 1.096642
C11 C16 1.523821
C12 H33 1.093066
C12 H32 1.094006
C13 H34 1.092923
C13 H36 1.090622
C13 H35 1.092278
C14 H39 1.090694
C14 H38 1.092304
C14 H37 1.092875
C15 H42 1.091472
C15 H41 1.092454
C15 H40 1.091391
C16 H43 1.094047
C16 H44 1.093643
C17 C19 1.523347
C17 H46 1.102180
C17 H45 1.093343
C18 C20 1.517429
C18 H47 1.091467
C18 H48 1.100109
C19 H49 1.092766
C19 C21 1.521053
C19 H50 1.092705
C20 H52 1.090665
C20 H53 1.090554
C20 H51 1.089432
C21 H54 1.091696
C21 H55 1.090404
C21 H56 1.091483

Solvation input

CPCM Dielectric -0.02016922Eh

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 -912.30374858 Eh
Nuclear Repulsion 1916.53206708 Eh
Electronic Energy -2828.83581566 Eh
One Electron Energy -5046.59044867 Eh
Two Electron Energy 2217.75463301 Eh
Potential Energy -1820.11092184 Eh
Kinetic Energy 907.80717326 Eh
Virial Ratio 2.00495323
Dispersion correction -0.029184407 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.96171 -3.99536 -0.03365
y -16.23410 16.02884 -0.20526
z -2.59666 1.70905 -0.88761
μ [Debye] 2.31725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30374858 Eh
Final Single Point Energy -912.33293299
CPCM Dielectric -0.02016922 Eh
Nuclear Repulsion 1916.53206708 Eh
Dispersion correction -0.029184407 Eh

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