GENERAL INFO

Title: spiroxamine_CONF690_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433869
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 1.412637
O1 C5 1.415442
O2 C12 1.414556
O2 C5 1.412952
N3 C16 1.444975
N3 C18 1.450875
N3 C17 1.458549
C4 C7 1.532291
C4 H22 1.100268
C4 C6 1.532881
C4 C8 1.552802
C5 C10 1.521727
C5 C9 1.521605
C6 H23 1.091189
C6 C9 1.527112
C6 H24 1.093946
C7 H26 1.091331
C7 C10 1.525478
C7 H25 1.093716
C8 C13 1.531880
C8 C14 1.530586
C8 C15 1.531864
C9 H28 1.094543
C9 H27 1.094084
C10 H30 1.093358
C10 H29 1.094694
C11 C12 1.520714
C11 H31 1.093128
C11 C16 1.528103
C12 H32 1.091875
C12 H33 1.096267
C13 H36 1.093208
C13 H35 1.092514
C13 H34 1.090960
C14 H39 1.091527
C14 H38 1.091723
C14 H37 1.092820
C15 H41 1.090846
C15 H40 1.092574
C15 H42 1.093328
C16 H44 1.093756
C16 H43 1.104310
C17 C19 1.524386
C17 H45 1.097400
C17 H46 1.096380
C18 H48 1.103367
C18 C20 1.518236
C18 H47 1.092973
C19 H49 1.093554
C19 C21 1.520227
C19 H50 1.092552
C20 H53 1.091248
C20 H51 1.091239
C20 H52 1.091092
C21 H55 1.090997
C21 H56 1.092383
C21 H54 1.092274

Solvation input

CPCM Dielectric -0.01730885Eh

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 -912.31224558 Eh
Nuclear Repulsion 1956.06821641 Eh
Electronic Energy -2868.38046199 Eh
One Electron Energy -5126.25313912 Eh
Two Electron Energy 2257.87267713 Eh
Potential Energy -1820.10899854 Eh
Kinetic Energy 907.79675296 Eh
Virial Ratio 2.00497412
Dispersion correction -0.030587502 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.19846 -3.93150 -0.73304
y -18.06657 18.20008 0.13352
z -0.53818 0.37634 -0.16184
μ [Debye] 1.93806

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31224558 Eh
Final Single Point Energy -912.34283308
CPCM Dielectric -0.01730885 Eh
Nuclear Repulsion 1956.06821641 Eh
Dispersion correction -0.030587502 Eh

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