GENERAL INFO

Title: spiroxamine_CONF454_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433901
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 1.415705
O1 C5 1.409320
O2 C12 1.413288
O2 C5 1.418380
N3 C18 1.455920
N3 C17 1.452386
N3 C16 1.448048
C4 H22 1.100385
C4 C6 1.532215
C4 C7 1.532079
C4 C8 1.552072
C5 C10 1.518937
C5 C9 1.523268
C6 H23 1.091516
C6 C9 1.526354
C6 H24 1.094216
C7 H26 1.091038
C7 C10 1.526686
C7 H25 1.094335
C8 C13 1.530568
C8 C14 1.531970
C8 C15 1.531733
C9 H27 1.094430
C9 H28 1.094533
C10 H30 1.093954
C10 H29 1.094211
C11 H31 1.098983
C11 C12 1.520600
C11 C16 1.521945
C12 H32 1.098231
C12 H33 1.091539
C13 H34 1.091797
C13 H36 1.092692
C13 H35 1.091463
C14 H37 1.093132
C14 H38 1.090881
C14 H39 1.092551
C15 H42 1.090953
C15 H40 1.092593
C15 H41 1.093205
C16 H44 1.094592
C16 H43 1.093792
C17 H46 1.092679
C17 H45 1.103262
C17 C19 1.522891
C18 H48 1.091590
C18 C20 1.520570
C18 H47 1.100684
C19 H49 1.093098
C19 C21 1.521251
C19 H50 1.093507
C20 H52 1.090819
C20 H51 1.091059
C20 H53 1.091465
C21 H56 1.091797
C21 H55 1.091828
C21 H54 1.090722

Solvation input

CPCM Dielectric -0.01588013Eh

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 -912.31505526 Eh
Nuclear Repulsion 1910.96285183 Eh
Electronic Energy -2823.27790708 Eh
One Electron Energy -5035.32276331 Eh
Two Electron Energy 2212.04485623 Eh
Potential Energy -1820.10757759 Eh
Kinetic Energy 907.79252233 Eh
Virial Ratio 2.00498190
Dispersion correction -0.028958674 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.57025 -2.75979 -0.18955
y -15.15772 15.13512 -0.02260
z -4.15219 3.78764 -0.36455
μ [Debye] 1.04596

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31505526 Eh
Final Single Point Energy -912.34401393
CPCM Dielectric -0.01588013 Eh
Nuclear Repulsion 1910.96285183 Eh
Dispersion correction -0.028958674 Eh

Report data Creative Commons License
This HTML file Creative Commons License