GENERAL INFO

Title: spiroxamine_CONF246_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433796
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 1.424118
O1 C5 1.417661
O2 C12 1.413020
O2 C5 1.410168
N3 C18 1.457930
N3 C17 1.455351
N3 C16 1.452244
C4 C7 1.530148
C4 H22 1.100110
C4 C6 1.532194
C4 C8 1.552026
C5 C10 1.527025
C5 C9 1.517095
C6 H23 1.090719
C6 C9 1.526611
C6 H24 1.094397
C7 H26 1.091176
C7 C10 1.525335
C7 H25 1.092762
C8 C15 1.531541
C8 C13 1.530456
C8 C14 1.531320
C9 H28 1.094098
C9 H27 1.093193
C10 H30 1.093995
C10 H29 1.094395
C11 H31 1.094938
C11 C12 1.532073
C11 C16 1.524368
C12 H32 1.097313
C12 H33 1.089693
C13 H36 1.091722
C13 H34 1.092408
C13 H35 1.091432
C14 H39 1.090710
C14 H37 1.092251
C14 H38 1.092978
C15 H42 1.092901
C15 H41 1.092341
C15 H40 1.090675
C16 H44 1.092212
C16 H43 1.094683
C17 C19 1.521578
C17 H45 1.102894
C17 H46 1.094133
C18 C20 1.517754
C18 H48 1.098951
C18 H47 1.093002
C19 H49 1.092811
C19 C21 1.521525
C19 H50 1.093103
C20 H53 1.089700
C20 H52 1.090788
C20 H51 1.090731
C21 H54 1.091403
C21 H56 1.090190
C21 H55 1.091609

Solvation input

CPCM Dielectric -0.02053669Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30349410 Eh
Nuclear Repulsion 1937.67241299 Eh
Electronic Energy -2849.97590709 Eh
One Electron Energy -5088.74702465 Eh
Two Electron Energy 2238.77111756 Eh
Potential Energy -1820.10704015 Eh
Kinetic Energy 907.80354605 Eh
Virial Ratio 2.00495696
Dispersion correction -0.030852368 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.84187 -4.02426 -0.18240
y -13.23837 13.24524 0.00687
z -0.72917 1.01779 0.28862
μ [Debye] 0.86801

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3034941 Eh
Final Single Point Energy -912.33434647
CPCM Dielectric -0.02053669 Eh
Nuclear Repulsion 1937.67241299 Eh
Dispersion correction -0.030852368 Eh

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