GENERAL INFO

Title: spiroxamine_CONF878_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433836
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 1.413817
O1 C5 1.411192
O2 C12 1.411522
O2 C5 1.407308
N3 C17 1.459060
N3 C16 1.447846
N3 C18 1.456488
C4 H22 1.100174
C4 C7 1.532999
C4 C6 1.533194
C4 C8 1.553606
C5 C10 1.526517
C5 C9 1.516775
C6 H23 1.091170
C6 C9 1.526235
C6 H24 1.094079
C7 H25 1.093060
C7 H26 1.091567
C7 C10 1.526177
C8 C14 1.531182
C8 C13 1.531462
C8 C15 1.531592
C9 H27 1.093539
C9 H28 1.094152
C10 H30 1.093876
C10 H29 1.094805
C11 H31 1.094329
C11 C12 1.538938
C11 C16 1.520693
C12 H32 1.097299
C12 H33 1.090760
C13 H35 1.093242
C13 H34 1.092587
C13 H36 1.090884
C14 H38 1.091390
C14 H37 1.091789
C14 H39 1.092849
C15 H40 1.093238
C15 H41 1.092622
C15 H42 1.090911
C16 H44 1.093604
C16 H43 1.105916
C17 H46 1.100033
C17 C19 1.527446
C17 H45 1.093357
C18 C20 1.517975
C18 H48 1.102448
C18 H47 1.092355
C19 H50 1.094187
C19 C21 1.519558
C19 H49 1.091128
C20 H53 1.090711
C20 H51 1.091048
C20 H52 1.091422
C21 H54 1.091699
C21 H55 1.089669
C21 H56 1.091276

Solvation input

CPCM Dielectric -0.01778319Eh

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 -912.31093341 Eh
Nuclear Repulsion 1976.42640276 Eh
Electronic Energy -2888.73733617 Eh
One Electron Energy -5166.88270014 Eh
Two Electron Energy 2278.14536397 Eh
Potential Energy -1820.10828360 Eh
Kinetic Energy 907.79735019 Eh
Virial Ratio 2.00497202
Dispersion correction -0.031948601 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.01723 -3.89538 -0.87816
y -19.02170 19.04413 0.02243
z 1.03584 -0.53904 0.49680
μ [Debye] 2.56517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31093341 Eh
Final Single Point Energy -912.34288201
CPCM Dielectric -0.01778319 Eh
Nuclear Repulsion 1976.42640276 Eh
Dispersion correction -0.031948601 Eh

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