GENERAL INFO

Title: spiroxamine_CONF319_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433936
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 C5 1.411288
O1 C11 1.416642
O2 C5 1.418235
O2 C12 1.413828
N3 C16 1.453070
N3 C17 1.451670
N3 C18 1.451795
C4 C7 1.532142
C4 C6 1.531811
C4 H22 1.100434
C4 C8 1.551410
C5 C9 1.523824
C5 C10 1.519400
C6 H23 1.091519
C6 C9 1.525161
C6 H24 1.094089
C7 H26 1.090988
C7 C10 1.526693
C7 H25 1.094494
C8 C13 1.529946
C8 C14 1.532026
C8 C15 1.532196
C9 H28 1.094664
C9 H27 1.094415
C10 H30 1.093956
C10 H29 1.094333
C11 H31 1.099317
C11 C12 1.519998
C11 C16 1.518482
C12 H33 1.091004
C12 H32 1.097903
C13 H34 1.092765
C13 H35 1.091983
C13 H36 1.091425
C14 H38 1.090923
C14 H39 1.092541
C14 H37 1.093120
C15 H40 1.092486
C15 H42 1.090923
C15 H41 1.093293
C16 H44 1.094512
C16 H43 1.096886
C17 H46 1.094448
C17 H45 1.101417
C17 C19 1.523851
C18 H47 1.093129
C18 C20 1.525644
C18 H48 1.093858
C19 H50 1.094454
C19 C21 1.520019
C19 H49 1.093704
C20 H51 1.091774
C20 H52 1.091558
C20 H53 1.091201
C21 H54 1.092223
C21 H55 1.091151
C21 H56 1.090442

Solvation input

CPCM Dielectric -0.01482528Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.31342634 Eh
Nuclear Repulsion 1879.66211979 Eh
Electronic Energy -2791.97554613 Eh
One Electron Energy -4972.77861239 Eh
Two Electron Energy 2180.80306626 Eh
Potential Energy -1820.11207153 Eh
Kinetic Energy 907.79864519 Eh
Virial Ratio 2.00497333
Dispersion correction -0.028613729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.50885 -3.05498 -0.54614
y -10.11601 9.67300 -0.44301
z 0.37041 -0.17232 0.19808
μ [Debye] 1.85701

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31342634 Eh
Final Single Point Energy -912.34204007
CPCM Dielectric -0.01482528 Eh
Nuclear Repulsion 1879.66211979 Eh
Dispersion correction -0.028613729 Eh

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