GENERAL INFO

Title: spiroxamine_CONF153_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433817
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 1.416177
O1 C11 1.423855
O2 C5 1.410341
O2 C12 1.413700
N3 C17 1.457213
N3 C18 1.457604
N3 C16 1.451648
C4 C7 1.531902
C4 H22 1.100276
C4 C6 1.532021
C4 C8 1.551092
C5 C10 1.527081
C5 C9 1.516117
C6 H23 1.090696
C6 C9 1.527079
C6 H24 1.093996
C7 C10 1.525007
C7 H25 1.094593
C7 H26 1.090896
C8 C14 1.532012
C8 C13 1.529958
C8 C15 1.532383
C9 H28 1.093973
C9 H27 1.093094
C10 H29 1.094402
C10 H30 1.093571
C11 H31 1.094323
C11 C16 1.526706
C11 C12 1.532430
C12 H33 1.089667
C12 H32 1.097286
C13 H34 1.091545
C13 H35 1.091518
C13 H36 1.092484
C14 H38 1.090668
C14 H39 1.092304
C14 H37 1.092934
C15 H41 1.092878
C15 H40 1.092203
C15 H42 1.090632
C16 H44 1.095004
C16 H43 1.094129
C17 C19 1.523317
C17 H46 1.091842
C17 H45 1.101304
C18 H48 1.091969
C18 C20 1.519109
C18 H47 1.099354
C19 H50 1.093204
C19 C21 1.521027
C19 H49 1.093485
C20 H52 1.090657
C20 H53 1.090570
C20 H51 1.090310
C21 H54 1.090438
C21 H55 1.091941
C21 H56 1.091744

Solvation input

CPCM Dielectric -0.02114261Eh

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 -912.30311538 Eh
Nuclear Repulsion 1911.84607178 Eh
Electronic Energy -2824.14918716 Eh
One Electron Energy -5037.14425205 Eh
Two Electron Energy 2212.99506489 Eh
Potential Energy -1820.10101715 Eh
Kinetic Energy 907.79790177 Eh
Virial Ratio 2.00496279
Dispersion correction -0.029418564 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.57553 -1.79274 -0.21721
y -14.35056 14.35157 0.00101
z -2.62170 2.92452 0.30282
μ [Debye] 0.94725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30311538 Eh
Final Single Point Energy -912.33253394
CPCM Dielectric -0.02114261 Eh
Nuclear Repulsion 1911.84607178 Eh
Dispersion correction -0.029418564 Eh

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