GENERAL INFO

Title: spiroxamine_CONF185_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433972
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 1.418788
O1 C5 1.417742
O2 C12 1.412615
O2 C5 1.406267
N3 C18 1.456372
N3 C17 1.455887
N3 C16 1.451293
C4 H22 1.100338
C4 C6 1.532211
C4 C7 1.532277
C4 C8 1.552103
C5 C10 1.527228
C5 C9 1.517277
C6 H23 1.091088
C6 H24 1.094125
C6 C9 1.526779
C7 C10 1.525864
C7 H25 1.094064
C7 H26 1.091443
C8 C14 1.530463
C8 C13 1.532070
C8 C15 1.531722
C9 H28 1.094451
C9 H27 1.093456
C10 H30 1.094391
C10 H29 1.094524
C11 C12 1.530941
C11 H31 1.096189
C11 C16 1.520152
C12 H32 1.097540
C12 H33 1.089830
C13 H35 1.093161
C13 H34 1.092637
C13 H36 1.090769
C14 H37 1.091904
C14 H38 1.091340
C14 H39 1.092771
C15 H40 1.093264
C15 H42 1.090998
C15 H41 1.092575
C16 H44 1.101400
C16 H43 1.093253
C17 C19 1.523222
C17 H45 1.093020
C17 H46 1.101483
C18 H47 1.091917
C18 C20 1.518048
C18 H48 1.101568
C19 H50 1.093553
C19 H49 1.094514
C19 C21 1.520794
C20 H52 1.091052
C20 H53 1.091313
C20 H51 1.091315
C21 H54 1.091112
C21 H55 1.092366
C21 H56 1.090404

Solvation input

CPCM Dielectric -0.01539756Eh

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 -912.31494826 Eh
Nuclear Repulsion 1893.33343268 Eh
Electronic Energy -2805.64838095 Eh
One Electron Energy -4999.99668564 Eh
Two Electron Energy 2194.34830469 Eh
Potential Energy -1820.11148850 Eh
Kinetic Energy 907.79654023 Eh
Virial Ratio 2.00497734
Dispersion correction -0.029505450 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.14199 -1.55278 -0.41079
y -9.66987 8.87133 -0.79854
z -0.53967 0.46664 -0.07303
μ [Debye] 2.29008

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31494826 Eh
Final Single Point Energy -912.34445371
CPCM Dielectric -0.01539756 Eh
Nuclear Repulsion 1893.33343268 Eh
Dispersion correction -0.029505450 Eh

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