GENERAL INFO

Title: spiroxamine_CONF116_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433984
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 1.418901
O1 C5 1.420145
O2 C12 1.413319
O2 C5 1.408364
N3 C17 1.453740
N3 C18 1.455597
N3 C16 1.450476
C4 H22 1.100357
C4 C6 1.532624
C4 C7 1.531920
C4 C8 1.551999
C5 C9 1.519191
C5 C10 1.524880
C6 C9 1.526016
C6 H23 1.091115
C6 H24 1.094373
C7 H25 1.094022
C7 H26 1.091350
C7 C10 1.525296
C8 C14 1.531996
C8 C13 1.529846
C8 C15 1.532052
C9 H28 1.094653
C9 H27 1.093808
C10 H30 1.093965
C10 H29 1.094644
C11 C12 1.519311
C11 H31 1.099249
C11 C16 1.521970
C12 H33 1.090640
C12 H32 1.094550
C13 H35 1.091909
C13 H34 1.091378
C13 H36 1.092854
C14 H37 1.090838
C14 H39 1.093259
C14 H38 1.092605
C15 H42 1.093185
C15 H41 1.092549
C15 H40 1.090808
C16 H44 1.094187
C16 H43 1.097606
C17 H46 1.094302
C17 H45 1.102324
C17 C19 1.522403
C18 C20 1.526601
C18 H47 1.090486
C18 H48 1.094331
C19 H50 1.093437
C19 H49 1.094162
C19 C21 1.520875
C20 H53 1.091452
C20 H52 1.091827
C20 H51 1.091072
C21 H54 1.091950
C21 H56 1.092020
C21 H55 1.090700

Solvation input

CPCM Dielectric -0.01517533Eh

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 -912.31313053 Eh
Nuclear Repulsion 1925.39120866 Eh
Electronic Energy -2837.70433919 Eh
One Electron Energy -5064.62501079 Eh
Two Electron Energy 2226.92067160 Eh
Potential Energy -1820.10507434 Eh
Kinetic Energy 907.79194381 Eh
Virial Ratio 2.00498042
Dispersion correction -0.030120893 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.99879 -1.75989 -0.76110
y -13.84167 13.46393 -0.37775
z -2.67187 2.49205 -0.17982
μ [Debye] 2.20756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31313053 Eh
Final Single Point Energy -912.34325142
CPCM Dielectric -0.01517533 Eh
Nuclear Repulsion 1925.39120866 Eh
Dispersion correction -0.030120893 Eh

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