GENERAL INFO

Title: spiroxamine_CONF440_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433763
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 1.418553
O1 C5 1.410747
O2 C12 1.417685
O2 C5 1.419768
N3 C16 1.455111
N3 C18 1.459490
N3 C17 1.458161
C4 H22 1.100321
C4 C6 1.531197
C4 C8 1.551731
C4 C7 1.530874
C5 C10 1.518403
C5 C9 1.525646
C6 H23 1.091235
C6 C9 1.525816
C6 H24 1.094173
C7 H26 1.090803
C7 H25 1.094455
C7 C10 1.526688
C8 C13 1.529454
C8 C15 1.531683
C8 C14 1.531895
C9 H27 1.094013
C9 H28 1.094074
C10 H29 1.093882
C10 H30 1.093307
C11 C12 1.523880
C11 H31 1.097861
C11 C16 1.516548
C12 H32 1.096219
C12 H33 1.090951
C13 H34 1.092455
C13 H36 1.091220
C13 H35 1.091648
C14 H39 1.092287
C14 H38 1.090693
C14 H37 1.092836
C15 H40 1.092155
C15 H42 1.090798
C15 H41 1.092885
C16 H43 1.091618
C16 H44 1.101043
C17 H46 1.102295
C17 C19 1.523012
C17 H45 1.091821
C18 H47 1.091465
C18 H48 1.101910
C18 C20 1.518003
C19 H50 1.092892
C19 H49 1.093195
C19 C21 1.520292
C20 H52 1.090059
C20 H53 1.090019
C20 H51 1.089746
C21 H55 1.089418
C21 H54 1.091644
C21 H56 1.090501

Solvation input

CPCM Dielectric -0.01900335Eh

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 -912.30301383 Eh
Nuclear Repulsion 1871.44822308 Eh
Electronic Energy -2783.75123691 Eh
One Electron Energy -4956.38818872 Eh
Two Electron Energy 2172.63695181 Eh
Potential Energy -1820.10862028 Eh
Kinetic Energy 907.80560645 Eh
Virial Ratio 2.00495415
Dispersion correction -0.028412406 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.96641 -1.37784 -0.41143
y -5.02518 4.54979 -0.47539
z -4.39067 3.79778 -0.59289
μ [Debye] 2.19655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30301383 Eh
Final Single Point Energy -912.33142624
CPCM Dielectric -0.01900335 Eh
Nuclear Repulsion 1871.44822308 Eh
Dispersion correction -0.028412406 Eh

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