GENERAL INFO

Title: spiroxamine_CONF137_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433819
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 1.422796
O1 C5 1.415060
O2 C12 1.414490
O2 C5 1.410180
N3 C17 1.458021
N3 C18 1.457067
N3 C16 1.452280
C4 H22 1.100131
C4 C7 1.531200
C4 C6 1.532279
C4 C8 1.551461
C5 C10 1.527570
C5 C9 1.516394
C6 H23 1.090777
C6 C9 1.527719
C6 H24 1.094215
C7 H26 1.091128
C7 C10 1.524543
C7 H25 1.093759
C8 C13 1.531646
C8 C14 1.530085
C8 C15 1.531580
C9 H28 1.093874
C9 H27 1.093111
C10 H30 1.093285
C10 H29 1.094568
C11 H31 1.094830
C11 C12 1.534698
C11 C16 1.525099
C12 H32 1.097203
C12 H33 1.089729
C13 H36 1.092843
C13 H35 1.092239
C13 H34 1.090669
C14 H37 1.091649
C14 H39 1.092469
C14 H38 1.091678
C15 H40 1.090789
C15 H42 1.092242
C15 H41 1.092962
C16 H44 1.093992
C16 H43 1.093990
C17 H46 1.092531
C17 C19 1.523051
C17 H45 1.101414
C18 H47 1.101455
C18 H48 1.091156
C18 C20 1.518251
C19 H50 1.092789
C19 H49 1.092843
C19 C21 1.522235
C20 H51 1.090534
C20 H52 1.090280
C20 H53 1.090446
C21 H54 1.090298
C21 H56 1.091744
C21 H55 1.092310

Solvation input

CPCM Dielectric -0.02122168Eh

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 -912.30375015 Eh
Nuclear Repulsion 1946.17677917 Eh
Electronic Energy -2858.48052932 Eh
One Electron Energy -5105.83407549 Eh
Two Electron Energy 2247.35354616 Eh
Potential Energy -1820.10353088 Eh
Kinetic Energy 907.79978072 Eh
Virial Ratio 2.00496141
Dispersion correction -0.030822420 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.08780 -4.34549 -0.25769
y -17.13578 17.14574 0.00996
z -0.05641 0.33930 0.28289
μ [Debye] 0.97298

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30375015 Eh
Final Single Point Energy -912.33457257
CPCM Dielectric -0.02122168 Eh
Nuclear Repulsion 1946.17677917 Eh
Dispersion correction -0.030822420 Eh

Report data Creative Commons License
This HTML file Creative Commons License