GENERAL INFO

Title: spiroxamine_CONF293_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433785
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 1.418537
O1 C5 1.408264
O2 C12 1.417496
O2 C5 1.418408
N3 C17 1.457322
N3 C18 1.455705
N3 C16 1.450614
C4 H22 1.100252
C4 C6 1.531875
C4 C7 1.531367
C4 C8 1.551480
C5 C10 1.516943
C5 C9 1.526133
C6 H24 1.094326
C6 H23 1.090990
C6 C9 1.525235
C7 H26 1.090813
C7 C10 1.526445
C7 H25 1.094342
C8 C13 1.531974
C8 C14 1.529206
C8 C15 1.531424
C9 H27 1.093976
C9 H28 1.094147
C10 H29 1.093790
C10 H30 1.093210
C11 H31 1.097176
C11 C12 1.529509
C11 C16 1.521168
C12 H32 1.095420
C12 H33 1.091980
C13 H35 1.092983
C13 H34 1.092188
C13 H36 1.090644
C14 H37 1.091197
C14 H39 1.092409
C14 H38 1.091618
C15 H40 1.090609
C15 H42 1.092215
C15 H41 1.092809
C16 H43 1.093922
C16 H44 1.093871
C17 H46 1.092860
C17 H45 1.100793
C17 C19 1.524740
C18 H48 1.091497
C18 H47 1.102180
C18 C20 1.517877
C19 H50 1.092963
C19 H49 1.093410
C19 C21 1.520842
C20 H52 1.090337
C20 H51 1.090475
C20 H53 1.090709
C21 H56 1.092092
C21 H55 1.089282
C21 H54 1.090724

Solvation input

CPCM Dielectric -0.02027548Eh

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 -912.30272008 Eh
Nuclear Repulsion 1917.53979595 Eh
Electronic Energy -2829.84251603 Eh
One Electron Energy -5048.60958712 Eh
Two Electron Energy 2218.76707109 Eh
Potential Energy -1820.10737370 Eh
Kinetic Energy 907.80465362 Eh
Virial Ratio 2.00495488
Dispersion correction -0.029200267 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.82720 -2.84027 -0.01307
y -14.47928 14.52291 0.04363
z -5.59708 4.80871 -0.78837
μ [Debye] 2.00721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30272008 Eh
Final Single Point Energy -912.33192035
CPCM Dielectric -0.02027548 Eh
Nuclear Repulsion 1917.53979595 Eh
Dispersion correction -0.029200267 Eh

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