GENERAL INFO

Title: spiroxamine_CONF134_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433820
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 1.423475
O1 C5 1.419754
O2 C12 1.414979
O2 C5 1.408859
N3 C16 1.452186
N3 C17 1.457463
N3 C18 1.457650
C4 H22 1.100207
C4 C7 1.531605
C4 C6 1.531779
C4 C8 1.551219
C5 C10 1.526614
C5 C9 1.516751
C6 H23 1.090899
C6 C9 1.526868
C6 H24 1.094092
C7 C10 1.525982
C7 H25 1.094024
C7 H26 1.091103
C8 C15 1.532041
C8 C13 1.529263
C8 C14 1.531770
C9 H27 1.093188
C9 H28 1.093970
C10 H30 1.093690
C10 H29 1.094372
C11 H31 1.094898
C11 C16 1.519232
C11 C12 1.529107
C12 H32 1.096102
C12 H33 1.089916
C13 H36 1.092453
C13 H35 1.091580
C13 H34 1.091312
C14 H38 1.090673
C14 H39 1.092136
C14 H37 1.093007
C15 H42 1.090762
C15 H40 1.092349
C15 H41 1.092990
C16 H43 1.092308
C16 H44 1.100851
C17 H46 1.094025
C17 H45 1.094249
C17 C19 1.527655
C18 H48 1.100546
C18 H47 1.092524
C18 C20 1.519024
C19 H50 1.093194
C19 H49 1.093376
C19 C21 1.521112
C20 H53 1.090694
C20 H52 1.091160
C20 H51 1.090743
C21 H56 1.091783
C21 H54 1.091688
C21 H55 1.090235

Solvation input

CPCM Dielectric -0.01979741Eh

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 -912.30305180 Eh
Nuclear Repulsion 1883.38813259 Eh
Electronic Energy -2795.69118440 Eh
One Electron Energy -4980.19337161 Eh
Two Electron Energy 2184.50218721 Eh
Potential Energy -1820.10698444 Eh
Kinetic Energy 907.80393264 Eh
Virial Ratio 2.00495605
Dispersion correction -0.028578847 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.93012 -2.43802 -0.50790
y -12.37184 11.68291 -0.68893
z 2.85741 -2.45595 0.40146
μ [Debye] 2.40299

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3030518 Eh
Final Single Point Energy -912.33163065
CPCM Dielectric -0.01979741 Eh
Nuclear Repulsion 1883.38813259 Eh
Dispersion correction -0.028578847 Eh

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