GENERAL INFO

Title: spiroxamine_CONF276_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433945
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 1.416291
O1 C11 1.418677
O2 C5 1.414382
O2 C12 1.411150
N3 C18 1.452809
N3 C17 1.455159
N3 C16 1.446019
C4 C7 1.532199
C4 H22 1.100423
C4 C6 1.532292
C4 C8 1.552660
C5 C10 1.522756
C5 C9 1.521065
C6 H23 1.090994
C6 C9 1.526744
C6 H24 1.094678
C7 H26 1.091534
C7 C10 1.525827
C7 H25 1.094112
C8 C13 1.530142
C8 C15 1.531632
C8 C14 1.532050
C9 H27 1.094035
C9 H28 1.094722
C10 H29 1.094483
C10 H30 1.094094
C11 H31 1.099144
C11 C12 1.517543
C11 C16 1.524421
C12 H33 1.090812
C12 H32 1.098974
C13 H35 1.091461
C13 H36 1.091977
C13 H34 1.092735
C14 H38 1.090849
C14 H39 1.092646
C14 H37 1.093270
C15 H40 1.093132
C15 H41 1.090924
C15 H42 1.092691
C16 H44 1.095566
C16 H43 1.094808
C17 C19 1.523093
C17 H46 1.092368
C17 H45 1.100305
C18 C20 1.519593
C18 H48 1.092207
C18 H47 1.100848
C19 H50 1.093448
C19 C21 1.520428
C19 H49 1.094418
C20 H51 1.090972
C20 H52 1.091270
C20 H53 1.091241
C21 H54 1.090886
C21 H55 1.092185
C21 H56 1.092061

Solvation input

CPCM Dielectric -0.01590776Eh

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 -912.31448877 Eh
Nuclear Repulsion 1890.81297442 Eh
Electronic Energy -2803.12746319 Eh
One Electron Energy -4995.09628842 Eh
Two Electron Energy 2191.96882522 Eh
Potential Energy -1820.10217095 Eh
Kinetic Energy 907.78768218 Eh
Virial Ratio 2.00498664
Dispersion correction -0.028528200 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.20700 -1.44347 -0.23647
y -13.79837 13.90007 0.10170
z -3.92139 3.77886 -0.14253
μ [Debye] 0.74789

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31448877 Eh
Final Single Point Energy -912.34301697
CPCM Dielectric -0.01590776 Eh
Nuclear Repulsion 1890.81297442 Eh
Dispersion correction -0.028528200 Eh

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