GENERAL INFO

Title: spiroxamine_CONF263_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433950
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 1.416730
O1 C5 1.408581
O2 C12 1.413624
O2 C5 1.418923
N3 C17 1.458876
N3 C18 1.457452
N3 C16 1.451265
C4 H22 1.100404
C4 C6 1.532479
C4 C7 1.532577
C4 C8 1.553070
C5 C10 1.518246
C5 C9 1.523340
C6 H23 1.091501
C6 C9 1.526834
C6 H24 1.094214
C7 H25 1.094018
C7 C10 1.526212
C7 H26 1.091281
C8 C15 1.530627
C8 C14 1.531901
C8 C13 1.531640
C9 H27 1.094384
C9 H28 1.094610
C10 H29 1.094255
C10 H30 1.093930
C11 H31 1.098562
C11 C12 1.520850
C11 C16 1.516696
C12 H32 1.098042
C12 H33 1.091699
C13 H36 1.093277
C13 H34 1.092551
C13 H35 1.090933
C14 H37 1.090962
C14 H39 1.092615
C14 H38 1.093304
C15 H40 1.091501
C15 H42 1.092720
C15 H41 1.091738
C16 H44 1.103051
C16 H43 1.092635
C17 H45 1.088934
C17 H46 1.103287
C17 C19 1.523195
C18 H48 1.102920
C18 H47 1.091433
C18 C20 1.518988
C19 C21 1.521238
C19 H49 1.093522
C19 H50 1.093853
C20 H52 1.091185
C20 H53 1.091009
C20 H51 1.090973
C21 H56 1.092664
C21 H54 1.090833
C21 H55 1.092111

Solvation input

CPCM Dielectric -0.01514967Eh

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 -912.31553643 Eh
Nuclear Repulsion 1918.64013782 Eh
Electronic Energy -2830.95567425 Eh
One Electron Energy -5050.85982222 Eh
Two Electron Energy 2219.90414797 Eh
Potential Energy -1820.10292391 Eh
Kinetic Energy 907.78738748 Eh
Virial Ratio 2.00498812
Dispersion correction -0.029050880 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.85880 -3.38154 -0.52274
y -17.20436 17.05258 -0.15178
z -0.10470 0.25306 0.14836
μ [Debye] 1.43405

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31553643 Eh
Final Single Point Energy -912.34458731
CPCM Dielectric -0.01514967 Eh
Nuclear Repulsion 1918.64013782 Eh
Dispersion correction -0.029050880 Eh

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