GENERAL INFO

Title: spiroxamine_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433738
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 1.420671
O1 C5 1.420010
O2 C12 1.416225
O2 C5 1.412241
N3 C17 1.455005
N3 C18 1.457073
N3 C16 1.452200
C4 H22 1.100275
C4 C6 1.531376
C4 C7 1.531504
C4 C8 1.550886
C5 C9 1.519466
C5 C10 1.523435
C6 C9 1.526091
C6 H23 1.090842
C6 H24 1.094196
C7 H25 1.094347
C7 H26 1.091029
C7 C10 1.525985
C8 C14 1.531670
C8 C13 1.529768
C8 C15 1.531715
C9 H28 1.094276
C9 H27 1.093514
C10 H30 1.093581
C10 H29 1.094291
C11 C12 1.517550
C11 H31 1.098576
C11 C16 1.519671
C12 H33 1.090106
C12 H32 1.094081
C13 H36 1.091542
C13 H35 1.091337
C13 H34 1.092535
C14 H37 1.092970
C14 H38 1.090654
C14 H39 1.092244
C15 H41 1.092938
C15 H40 1.092290
C15 H42 1.090612
C16 H44 1.093020
C16 H43 1.097554
C17 C19 1.521758
C17 H46 1.093929
C17 H45 1.101729
C18 C20 1.525918
C18 H47 1.090579
C18 H48 1.093822
C19 H50 1.093219
C19 H49 1.093873
C19 C21 1.520871
C20 H52 1.091013
C20 H51 1.091309
C20 H53 1.090742
C21 H56 1.091565
C21 H55 1.091633
C21 H54 1.090350

Solvation input

CPCM Dielectric -0.01874703Eh

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 -912.30100230 Eh
Nuclear Repulsion 1917.61471030 Eh
Electronic Energy -2829.91571260 Eh
One Electron Energy -5049.20460979 Eh
Two Electron Energy 2219.28889719 Eh
Potential Energy -1820.11266152 Eh
Kinetic Energy 907.81165921 Eh
Virial Ratio 2.00494524
Dispersion correction -0.029823299 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.85752 -1.61050 -0.75298
y -13.36818 12.99885 -0.36933
z -2.39256 2.12955 -0.26301
μ [Debye] 2.23411

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3010023 Eh
Final Single Point Energy -912.3308256
CPCM Dielectric -0.01874703 Eh
Nuclear Repulsion 1917.6147103 Eh
Dispersion correction -0.029823299 Eh

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