GENERAL INFO

Title: spiroxamine_CONF186_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433971
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 1.416489
O1 C5 1.417851
O2 C12 1.413732
O2 C5 1.412416
N3 C18 1.457553
N3 C17 1.454843
N3 C16 1.451010
C4 H22 1.100343
C4 C6 1.531932
C4 C7 1.532297
C4 C8 1.552597
C5 C10 1.522278
C5 C9 1.520743
C6 H23 1.091271
C6 C9 1.526611
C6 H24 1.093958
C7 H25 1.094575
C7 H26 1.091130
C7 C10 1.526568
C8 C13 1.531991
C8 C15 1.529761
C8 C14 1.531743
C9 H27 1.093965
C9 H28 1.094651
C10 H30 1.094146
C10 H29 1.094545
C11 H31 1.099723
C11 C16 1.519196
C11 C12 1.517140
C12 H33 1.090856
C12 H32 1.095446
C13 H35 1.093133
C13 H34 1.090951
C13 H36 1.092607
C14 H38 1.093316
C14 H39 1.092628
C14 H37 1.090778
C15 H42 1.091581
C15 H41 1.091688
C15 H40 1.092764
C16 H44 1.093182
C16 H43 1.099500
C17 C19 1.522544
C17 H45 1.103825
C17 H46 1.092472
C18 H48 1.089460
C18 H47 1.102359
C18 C20 1.518713
C19 H50 1.093484
C19 H49 1.094042
C19 C21 1.521108
C20 H53 1.091124
C20 H52 1.091219
C20 H51 1.091153
C21 H56 1.091981
C21 H54 1.092028
C21 H55 1.090684

Solvation input

CPCM Dielectric -0.01506382Eh

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 -912.31459079 Eh
Nuclear Repulsion 1922.45517594 Eh
Electronic Energy -2834.76976672 Eh
One Electron Energy -5058.71262370 Eh
Two Electron Energy 2223.94285698 Eh
Potential Energy -1820.10824827 Eh
Kinetic Energy 907.79365748 Eh
Virial Ratio 2.00498013
Dispersion correction -0.030181906 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.09069 -2.73103 -0.64034
y -12.92244 12.65630 -0.26614
z -0.06362 -0.32118 -0.38480
μ [Debye] 2.01578

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31459079 Eh
Final Single Point Energy -912.34477269
CPCM Dielectric -0.01506382 Eh
Nuclear Repulsion 1922.45517594 Eh
Dispersion correction -0.030181906 Eh

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