GENERAL INFO

Title: spiroxamine_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433764
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 1.417668
O1 C5 1.418102
O2 C12 1.416035
O2 C5 1.414307
N3 C18 1.457773
N3 C17 1.459930
N3 C16 1.453327
C4 H22 1.100095
C4 C6 1.532098
C4 C7 1.532735
C4 C8 1.551524
C5 C10 1.522508
C5 C9 1.520631
C6 H23 1.090847
C6 C9 1.526044
C6 H24 1.093832
C7 H25 1.094961
C7 H26 1.090963
C7 C10 1.526423
C8 C15 1.532025
C8 C14 1.529822
C8 C13 1.531155
C9 H27 1.093723
C9 H28 1.094317
C10 H30 1.093507
C10 H29 1.094129
C11 H31 1.099014
C11 C16 1.518988
C11 C12 1.517410
C12 H33 1.090340
C12 H32 1.094470
C13 H35 1.092974
C13 H34 1.092255
C13 H36 1.090707
C14 H37 1.091361
C14 H38 1.091842
C14 H39 1.092395
C15 H42 1.090578
C15 H40 1.092950
C15 H41 1.092245
C16 H43 1.099115
C16 H44 1.092479
C17 H45 1.102565
C17 H46 1.089914
C17 C19 1.521684
C18 H47 1.101737
C18 H48 1.091403
C18 C20 1.517829
C19 H50 1.093319
C19 H49 1.093400
C19 C21 1.521149
C20 H51 1.090507
C20 H53 1.090802
C20 H52 1.091127
C21 H56 1.092288
C21 H55 1.090445
C21 H54 1.091431

Solvation input

CPCM Dielectric -0.01858351Eh

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 -912.30181751 Eh
Nuclear Repulsion 1946.15421427 Eh
Electronic Energy -2858.45603178 Eh
One Electron Energy -5106.29629906 Eh
Two Electron Energy 2247.84026727 Eh
Potential Energy -1820.10110009 Eh
Kinetic Energy 907.79928257 Eh
Virial Ratio 2.00495984
Dispersion correction -0.030913092 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.00868 -4.67175 -0.66307
y -15.37131 15.13658 -0.23473
z 0.15234 -0.63333 -0.48100
μ [Debye] 2.16594

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30181751 Eh
Final Single Point Energy -912.3327306
CPCM Dielectric -0.01858351 Eh
Nuclear Repulsion 1946.15421427 Eh
Dispersion correction -0.030913092 Eh

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