GENERAL INFO

Title: spiroxamine_CONF172_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433974
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 1.419949
O1 C5 1.419127
O2 C12 1.413343
O2 C5 1.405437
N3 C17 1.455986
N3 C16 1.450861
N3 C18 1.456080
C4 H22 1.100404
C4 C6 1.532323
C4 C7 1.531277
C4 C8 1.551709
C5 C10 1.527643
C5 C9 1.516514
C6 C9 1.526957
C6 H23 1.090855
C6 H24 1.094623
C7 C10 1.524872
C7 H25 1.093889
C7 H26 1.091418
C8 C14 1.530445
C8 C13 1.532082
C8 C15 1.531547
C9 H28 1.094443
C9 H27 1.093572
C10 H30 1.093997
C10 H29 1.095248
C11 C12 1.530448
C11 H31 1.095906
C11 C16 1.520212
C12 H32 1.096924
C12 H33 1.089698
C13 H35 1.093142
C13 H34 1.092527
C13 H36 1.090748
C14 H37 1.091911
C14 H38 1.091545
C14 H39 1.092910
C15 H42 1.090926
C15 H40 1.093281
C15 H41 1.092523
C16 H44 1.101638
C16 H43 1.092981
C17 C19 1.523186
C17 H45 1.092678
C17 H46 1.101841
C18 H47 1.091971
C18 C20 1.518530
C18 H48 1.101884
C19 H50 1.093574
C19 H49 1.094197
C19 C21 1.520288
C20 H51 1.091068
C20 H52 1.090818
C20 H53 1.091081
C21 H56 1.091048
C21 H54 1.092098
C21 H55 1.090471

Solvation input

CPCM Dielectric -0.01552498Eh

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 -912.31499201 Eh
Nuclear Repulsion 1895.20783977 Eh
Electronic Energy -2807.52283177 Eh
One Electron Energy -5003.74758683 Eh
Two Electron Energy 2196.22475506 Eh
Potential Energy -1820.11781225 Eh
Kinetic Energy 907.80282024 Eh
Virial Ratio 2.00497043
Dispersion correction -0.029542830 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.25853 -1.69109 -0.43255
y -10.06023 9.27522 -0.78501
z -0.46794 0.35763 -0.11031
μ [Debye] 2.29538

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31499201 Eh
Final Single Point Energy -912.34453484
CPCM Dielectric -0.01552498 Eh
Nuclear Repulsion 1895.20783977 Eh
Dispersion correction -0.029542830 Eh

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