GENERAL INFO

Title: spiroxamine_CONF166_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433814
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 C5 1.419020
O1 C11 1.425433
O2 C5 1.410377
O2 C12 1.414185
N3 C18 1.457533
N3 C17 1.458712
N3 C16 1.454571
C4 C7 1.531965
C4 H22 1.100107
C4 C6 1.532512
C4 C8 1.552255
C5 C10 1.526512
C5 C9 1.516226
C6 H23 1.090923
C6 C9 1.527019
C6 H24 1.093718
C7 C10 1.525036
C7 H25 1.093043
C7 H26 1.091137
C8 C14 1.531656
C8 C13 1.530508
C8 C15 1.532186
C9 H28 1.094068
C9 H27 1.093182
C10 H29 1.094467
C10 H30 1.093802
C11 H31 1.095685
C11 C12 1.527236
C11 C16 1.528355
C12 H33 1.089815
C12 H32 1.097788
C13 H35 1.091766
C13 H36 1.091421
C13 H34 1.092412
C14 H38 1.090561
C14 H39 1.092214
C14 H37 1.092808
C15 H42 1.092866
C15 H41 1.092258
C15 H40 1.090793
C16 H44 1.093956
C16 H43 1.093140
C17 H46 1.093580
C17 C19 1.523665
C17 H45 1.100969
C18 C20 1.517355
C18 H48 1.100407
C18 H47 1.092638
C19 H49 1.093129
C19 H50 1.093191
C19 C21 1.521433
C20 H52 1.090628
C20 H53 1.088693
C20 H51 1.090536
C21 H55 1.089255
C21 H54 1.090841
C21 H56 1.092343

Solvation input

CPCM Dielectric -0.02043830Eh

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 -912.30149329 Eh
Nuclear Repulsion 1929.84551696 Eh
Electronic Energy -2842.14701025 Eh
One Electron Energy -5073.26515468 Eh
Two Electron Energy 2231.11814443 Eh
Potential Energy -1820.08825670 Eh
Kinetic Energy 907.78676341 Eh
Virial Ratio 2.00497334
Dispersion correction -0.030731959 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.41643 -3.69694 -0.28051
y -14.03622 14.12814 0.09192
z -0.50925 0.72051 0.21125
μ [Debye] 0.92265

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30149329 Eh
Final Single Point Energy -912.33222525
CPCM Dielectric -0.0204383 Eh
Nuclear Repulsion 1929.84551696 Eh
Dispersion correction -0.030731959 Eh

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