GENERAL INFO

Title: spiroxamine_CONF618_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433876
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 1.413402
O1 C5 1.416667
O2 C12 1.413334
O2 C5 1.413819
N3 C16 1.446629
N3 C17 1.452004
N3 C18 1.453355
C4 C7 1.533105
C4 H22 1.100575
C4 C6 1.532600
C4 C8 1.552486
C5 C9 1.522172
C5 C10 1.522587
C6 C9 1.525946
C6 H23 1.090981
C6 H24 1.094238
C7 C10 1.526524
C7 H26 1.091546
C7 H25 1.093908
C8 C15 1.531978
C8 C14 1.531906
C8 C13 1.529885
C9 H28 1.094515
C9 H27 1.094136
C10 H30 1.093485
C10 H29 1.094554
C11 C12 1.521161
C11 H31 1.093097
C11 C16 1.527529
C12 H32 1.091805
C12 H33 1.096300
C13 H36 1.092856
C13 H35 1.091735
C13 H34 1.091543
C14 H38 1.092527
C14 H39 1.093206
C14 H37 1.090932
C15 H41 1.093171
C15 H40 1.092557
C15 H42 1.090838
C16 H44 1.094440
C16 H43 1.103517
C17 C19 1.523854
C17 H45 1.094408
C17 H46 1.102304
C18 C20 1.527204
C18 H48 1.092198
C18 H47 1.092297
C19 C21 1.520826
C19 H50 1.093487
C19 H49 1.093394
C20 H51 1.091492
C20 H53 1.091352
C20 H52 1.091319
C21 H55 1.092657
C21 H54 1.091031
C21 H56 1.090148

Solvation input

CPCM Dielectric -0.01721185Eh

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 -912.31217559 Eh
Nuclear Repulsion 1955.64405468 Eh
Electronic Energy -2867.95623027 Eh
One Electron Energy -5125.40071088 Eh
Two Electron Energy 2257.44448061 Eh
Potential Energy -1820.09547816 Eh
Kinetic Energy 907.78330257 Eh
Virial Ratio 2.00498894
Dispersion correction -0.031112004 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.28783 -4.05947 -0.77164
y -16.01795 16.14830 0.13035
z -1.75956 1.51866 -0.24090
μ [Debye] 2.08125

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31217559 Eh
Final Single Point Energy -912.34328759
CPCM Dielectric -0.01721185 Eh
Nuclear Repulsion 1955.64405468 Eh
Dispersion correction -0.031112004 Eh

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