GENERAL INFO

Title: spiroxamine_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433702
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 1.418858
O1 C5 1.419849
O2 C12 1.415591
O2 C5 1.413913
N3 C17 1.457669
N3 C18 1.459958
N3 C16 1.452910
C4 H22 1.100239
C4 C6 1.531875
C4 C7 1.531949
C4 C8 1.551400
C5 C10 1.523055
C5 C9 1.520297
C6 H23 1.090876
C6 C9 1.526701
C6 H24 1.094110
C7 H25 1.094603
C7 H26 1.090884
C7 C10 1.525569
C8 C14 1.531893
C8 C13 1.529823
C8 C15 1.531430
C9 H27 1.093585
C9 H28 1.094238
C10 H30 1.093672
C10 H29 1.094297
C11 H31 1.098946
C11 C16 1.519008
C11 C12 1.516511
C12 H32 1.094628
C12 H33 1.090184
C13 H35 1.091542
C13 H34 1.091365
C13 H36 1.092460
C14 H39 1.092861
C14 H37 1.090695
C14 H38 1.092265
C15 H41 1.092922
C15 H40 1.092323
C15 H42 1.090582
C16 H44 1.093029
C16 H43 1.099434
C17 C19 1.522568
C17 H46 1.092676
C17 H45 1.102104
C18 H47 1.101785
C18 H48 1.088869
C18 C20 1.518324
C19 H50 1.094153
C19 H49 1.093214
C19 C21 1.520952
C20 H52 1.091078
C20 H51 1.091207
C20 H53 1.090723
C21 H55 1.091867
C21 H56 1.090741
C21 H54 1.089807

Solvation input

CPCM Dielectric -0.01859126Eh

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 -912.30087609 Eh
Nuclear Repulsion 1941.39980246 Eh
Electronic Energy -2853.70067855 Eh
One Electron Energy -5096.78687660 Eh
Two Electron Energy 2243.08619806 Eh
Potential Energy -1820.10086620 Eh
Kinetic Energy 907.79999011 Eh
Virial Ratio 2.00495802
Dispersion correction -0.031073883 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.66697 -4.36728 -0.70032
y -13.22358 13.01008 -0.21350
z 0.50499 -0.98497 -0.47998
μ [Debye] 2.22521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30087609 Eh
Final Single Point Energy -912.33194997
CPCM Dielectric -0.01859126 Eh
Nuclear Repulsion 1941.39980246 Eh
Dispersion correction -0.031073883 Eh

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