GENERAL INFO

Title: spiroxamine_CONF77_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433706
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 1.420154
O1 C5 1.420587
O2 C12 1.416146
O2 C5 1.411564
N3 C17 1.455295
N3 C18 1.457280
N3 C16 1.452831
C4 H22 1.100138
C4 C6 1.531729
C4 C7 1.531118
C4 C8 1.550818
C5 C9 1.518997
C5 C10 1.523558
C6 C9 1.526113
C6 H23 1.090788
C6 H24 1.094117
C7 H25 1.094096
C7 H26 1.090915
C7 C10 1.525134
C8 C14 1.531646
C8 C13 1.529800
C8 C15 1.531819
C9 H28 1.094246
C9 H27 1.093436
C10 H30 1.093391
C10 H29 1.094188
C11 C12 1.517920
C11 H31 1.098560
C11 C16 1.519884
C12 H33 1.089994
C12 H32 1.094210
C13 H36 1.091631
C13 H35 1.091257
C13 H34 1.092516
C14 H37 1.090652
C14 H39 1.092988
C14 H38 1.092258
C15 H42 1.092924
C15 H41 1.092238
C15 H40 1.090583
C16 H44 1.093312
C16 H43 1.097186
C17 H46 1.093926
C17 H45 1.101730
C17 C19 1.521641
C18 C20 1.525765
C18 H47 1.090776
C18 H48 1.093944
C19 H50 1.093141
C19 H49 1.093858
C19 C21 1.520636
C20 H53 1.091098
C20 H52 1.091482
C20 H51 1.090768
C21 H54 1.091535
C21 H56 1.091690
C21 H55 1.090351

Solvation input

CPCM Dielectric -0.01894272Eh

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 -912.30084900 Eh
Nuclear Repulsion 1921.85544115 Eh
Electronic Energy -2834.15629015 Eh
One Electron Energy -5057.70054552 Eh
Two Electron Energy 2223.54425537 Eh
Potential Energy -1820.11498001 Eh
Kinetic Energy 907.81413101 Eh
Virial Ratio 2.00494233
Dispersion correction -0.029947220 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.83909 -1.62450 -0.78541
y -13.64524 13.26163 -0.38361
z -2.61787 2.39025 -0.22762
μ [Debye] 2.29584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.300849 Eh
Final Single Point Energy -912.33079622
CPCM Dielectric -0.01894272 Eh
Nuclear Repulsion 1921.85544115 Eh
Dispersion correction -0.029947220 Eh

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