GENERAL INFO

Title: spiroxamine_CONF258_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433951
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 1.417127
O1 C11 1.418667
O2 C5 1.413393
O2 C12 1.410875
N3 C18 1.452051
N3 C17 1.458018
N3 C16 1.446137
C4 C7 1.532313
C4 H22 1.100409
C4 C6 1.532486
C4 C8 1.552601
C5 C10 1.522565
C5 C9 1.520986
C6 H23 1.091255
C6 C9 1.526369
C6 H24 1.094180
C7 H26 1.091195
C7 C10 1.526170
C7 H25 1.094406
C8 C13 1.529659
C8 C15 1.532121
C8 C14 1.532053
C9 H27 1.093978
C9 H28 1.094646
C10 H29 1.094476
C10 H30 1.094158
C11 H31 1.099433
C11 C12 1.517682
C11 C16 1.523850
C12 H33 1.090726
C12 H32 1.099097
C13 H35 1.091656
C13 H36 1.091465
C13 H34 1.092767
C14 H38 1.090822
C14 H39 1.092576
C14 H37 1.093261
C15 H41 1.093309
C15 H42 1.090864
C15 H40 1.092531
C16 H43 1.094584
C16 H44 1.095500
C17 H45 1.095158
C17 H46 1.097154
C17 C19 1.525951
C18 C20 1.519192
C18 H48 1.092906
C18 H47 1.101068
C19 C21 1.520295
C19 H50 1.094396
C19 H49 1.092889
C20 H51 1.091124
C20 H52 1.090901
C20 H53 1.091440
C21 H56 1.092482
C21 H55 1.091278
C21 H54 1.090666

Solvation input

CPCM Dielectric -0.01522114Eh

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 -912.31300885 Eh
Nuclear Repulsion 1901.11150356 Eh
Electronic Energy -2813.42451242 Eh
One Electron Energy -5015.73778621 Eh
Two Electron Energy 2202.31327379 Eh
Potential Energy -1820.10385995 Eh
Kinetic Energy 907.79085109 Eh
Virial Ratio 2.00498150
Dispersion correction -0.029199258 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.49922 -1.68391 -0.18469
y -14.44248 14.55814 0.11565
z -2.67069 2.53752 -0.13318
μ [Debye] 0.64915

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31300885 Eh
Final Single Point Energy -912.34220811
CPCM Dielectric -0.01522114 Eh
Nuclear Repulsion 1901.11150356 Eh
Dispersion correction -0.029199258 Eh

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