GENERAL INFO

Title: spiroxamine_CONF118_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433822
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 1.420683
O1 C11 1.422454
O2 C5 1.413530
O2 C12 1.413459
N3 C18 1.455780
N3 C17 1.457331
N3 C16 1.449499
C4 C7 1.532120
C4 H22 1.100243
C4 C6 1.532162
C4 C8 1.551666
C5 C10 1.523120
C5 C9 1.519583
C6 H23 1.090845
C6 C9 1.526410
C6 H24 1.093993
C7 H26 1.090926
C7 C10 1.525866
C7 H25 1.094150
C8 C13 1.529486
C8 C15 1.531745
C8 C14 1.531786
C9 H27 1.093525
C9 H28 1.094252
C10 H29 1.094128
C10 H30 1.093898
C11 H31 1.097579
C11 C12 1.517400
C11 C16 1.523842
C12 H32 1.098402
C12 H33 1.089826
C13 H35 1.091365
C13 H36 1.091344
C13 H34 1.092411
C14 H38 1.090585
C14 H39 1.092261
C14 H37 1.092987
C15 H42 1.092941
C15 H40 1.090611
C15 H41 1.092218
C16 H44 1.094894
C16 H43 1.094514
C17 C19 1.523747
C17 H46 1.091932
C17 H45 1.099387
C18 H48 1.092001
C18 C20 1.519461
C18 H47 1.100219
C19 H50 1.093911
C19 H49 1.093346
C19 C21 1.520564
C20 H53 1.090799
C20 H51 1.090861
C20 H52 1.090441
C21 H56 1.090807
C21 H54 1.089383
C21 H55 1.092082

Solvation input

CPCM Dielectric -0.01946952Eh

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 -912.30138953 Eh
Nuclear Repulsion 1898.76733687 Eh
Electronic Energy -2811.06872640 Eh
One Electron Energy -5011.18012838 Eh
Two Electron Energy 2200.11140199 Eh
Potential Energy -1820.10294663 Eh
Kinetic Energy 907.80155710 Eh
Virial Ratio 2.00495685
Dispersion correction -0.029110592 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.39549 -1.61450 -0.21901
y -15.00604 15.19527 0.18923
z -2.54877 2.49088 -0.05789
μ [Debye] 0.75027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30138953 Eh
Final Single Point Energy -912.33050012
CPCM Dielectric -0.01946952 Eh
Nuclear Repulsion 1898.76733687 Eh
Dispersion correction -0.029110592 Eh

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