GENERAL INFO

Title: spiroxamine_CONF365_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433923
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 1.417975
O1 C5 1.418621
O2 C12 1.412464
O2 C5 1.408336
N3 C17 1.452254
N3 C16 1.450479
N3 C18 1.453848
C4 H22 1.100314
C4 C6 1.532311
C4 C7 1.531830
C4 C8 1.553035
C5 C9 1.519636
C5 C10 1.525100
C6 C9 1.526441
C6 H23 1.091150
C6 H24 1.094402
C7 H25 1.094208
C7 H26 1.091284
C7 C10 1.526169
C8 C14 1.532468
C8 C13 1.529646
C8 C15 1.531788
C9 H28 1.094644
C9 H27 1.093831
C10 H30 1.093715
C10 H29 1.094690
C11 H31 1.098811
C11 C16 1.522087
C11 C12 1.521271
C12 H32 1.095606
C12 H33 1.090754
C13 H36 1.091743
C13 H35 1.091584
C13 H34 1.092823
C14 H37 1.090919
C14 H39 1.093258
C14 H38 1.092576
C15 H41 1.093179
C15 H40 1.092526
C15 H42 1.090886
C16 H44 1.094592
C16 H43 1.096477
C17 H45 1.093887
C17 C19 1.521428
C17 H46 1.103066
C18 H48 1.093146
C18 C20 1.525634
C18 H47 1.090950
C19 H49 1.093970
C19 H50 1.093282
C19 C21 1.521573
C20 H53 1.091435
C20 H52 1.092035
C20 H51 1.091340
C21 H56 1.091887
C21 H55 1.091979
C21 H54 1.090647

Solvation input

CPCM Dielectric -0.01499539Eh

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 -912.31251893 Eh
Nuclear Repulsion 1926.80084905 Eh
Electronic Energy -2839.11336798 Eh
One Electron Energy -5067.49390429 Eh
Two Electron Energy 2228.38053631 Eh
Potential Energy -1820.10247549 Eh
Kinetic Energy 907.78995656 Eh
Virial Ratio 2.00498195
Dispersion correction -0.030185103 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.02056 -1.81678 -0.79621
y -16.21984 15.84179 -0.37805
z -1.40858 1.22457 -0.18401
μ [Debye] 2.28866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31251893 Eh
Final Single Point Energy -912.34270403
CPCM Dielectric -0.01499539 Eh
Nuclear Repulsion 1926.80084905 Eh
Dispersion correction -0.030185103 Eh

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