GENERAL INFO

Title: spiroxamine_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433712
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 1.426122
O1 C5 1.419488
O2 C12 1.412131
O2 C5 1.410210
N3 C18 1.457552
N3 C17 1.456432
N3 C16 1.452035
C4 C7 1.530990
C4 H22 1.100244
C4 C6 1.531672
C4 C8 1.551132
C5 C10 1.526758
C5 C9 1.517644
C6 H23 1.090700
C6 C9 1.526118
C6 H24 1.094603
C7 H26 1.091095
C7 C10 1.525905
C7 H25 1.093880
C8 C15 1.531361
C8 C13 1.529516
C8 C14 1.531562
C9 H28 1.094179
C9 H27 1.093182
C10 H30 1.094073
C10 H29 1.094483
C11 H31 1.095829
C11 C12 1.527333
C11 C16 1.524569
C12 H33 1.089770
C12 H32 1.097763
C13 H36 1.091868
C13 H34 1.092488
C13 H35 1.091108
C14 H38 1.090737
C14 H39 1.092128
C14 H37 1.092987
C15 H41 1.092867
C15 H40 1.092276
C15 H42 1.090683
C16 H44 1.092880
C16 H43 1.093552
C17 H45 1.094381
C17 H46 1.101473
C17 C19 1.520557
C18 H47 1.101338
C18 H48 1.092913
C18 C20 1.517617
C19 H50 1.091823
C19 H49 1.092951
C19 C21 1.521566
C20 H53 1.090286
C20 H52 1.090264
C20 H51 1.090834
C21 H55 1.091726
C21 H56 1.090380
C21 H54 1.091641

Solvation input

CPCM Dielectric -0.02041753Eh

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 -912.30446931 Eh
Nuclear Repulsion 1955.38425223 Eh
Electronic Energy -2867.68872155 Eh
One Electron Energy -5124.27825766 Eh
Two Electron Energy 2256.58953611 Eh
Potential Energy -1820.10790430 Eh
Kinetic Energy 907.80343499 Eh
Virial Ratio 2.00495816
Dispersion correction -0.031623142 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.60872 -5.82618 -0.21746
y -14.87934 14.98421 0.10487
z -0.16257 0.37659 0.21402
μ [Debye] 0.82007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30446931 Eh
Final Single Point Energy -912.33609246
CPCM Dielectric -0.02041753 Eh
Nuclear Repulsion 1955.38425223 Eh
Dispersion correction -0.031623142 Eh

Report data Creative Commons License
This HTML file Creative Commons License