GENERAL INFO

Title: spiroxamine_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433742
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 1.423653
O1 C5 1.415717
O2 C12 1.413948
O2 C5 1.410131
N3 C18 1.456936
N3 C17 1.457866
N3 C16 1.451764
C4 C7 1.531628
C4 H22 1.100178
C4 C6 1.531966
C4 C8 1.551265
C5 C10 1.527247
C5 C9 1.516749
C6 H23 1.091105
C6 C9 1.527309
C6 H24 1.093887
C7 H26 1.090763
C7 C10 1.525094
C7 H25 1.094514
C8 C15 1.531593
C8 C13 1.529742
C8 C14 1.531797
C9 H28 1.093943
C9 H27 1.093127
C10 H30 1.093318
C10 H29 1.094573
C11 H31 1.094772
C11 C12 1.533793
C11 C16 1.525251
C12 H32 1.097214
C12 H33 1.089749
C13 H36 1.091323
C13 H34 1.092506
C13 H35 1.091723
C14 H38 1.090699
C14 H39 1.092198
C14 H37 1.092881
C15 H42 1.092914
C15 H41 1.092235
C15 H40 1.090589
C16 H44 1.094215
C16 H43 1.093970
C17 C19 1.524816
C17 H45 1.100975
C17 H46 1.093626
C18 H47 1.101894
C18 H48 1.091241
C18 C20 1.518592
C19 H49 1.093522
C19 H50 1.092913
C19 C21 1.520291
C20 H53 1.090450
C20 H52 1.090398
C20 H51 1.090724
C21 H55 1.092103
C21 H54 1.089489
C21 H56 1.090735

Solvation input

CPCM Dielectric -0.02087105Eh

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 -912.30215461 Eh
Nuclear Repulsion 1935.57726912 Eh
Electronic Energy -2847.87942372 Eh
One Electron Energy -5084.66207877 Eh
Two Electron Energy 2236.78265505 Eh
Potential Energy -1820.09849898 Eh
Kinetic Energy 907.79634437 Eh
Virial Ratio 2.00496346
Dispersion correction -0.030253851 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.83067 -3.06962 -0.23895
y -16.45781 16.45183 -0.00598
z 0.68107 -0.43238 0.24868
μ [Debye] 0.87673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30215461 Eh
Final Single Point Energy -912.33240846
CPCM Dielectric -0.02087105 Eh
Nuclear Repulsion 1935.57726912 Eh
Dispersion correction -0.030253851 Eh

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