GENERAL INFO

Title: spiroxamine_CONF220_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433962
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 1.417591
O1 C11 1.422104
O2 C5 1.407654
O2 C12 1.409580
N3 C18 1.454734
N3 C17 1.453093
N3 C16 1.448405
C4 C7 1.531294
C4 H22 1.100386
C4 C6 1.532515
C4 C8 1.552537
C5 C10 1.526550
C5 C9 1.518380
C6 H23 1.091331
C6 C9 1.526473
C6 H24 1.094722
C7 H26 1.091468
C7 C10 1.525868
C7 H25 1.093490
C8 C15 1.530026
C8 C14 1.531838
C8 C13 1.531890
C9 H27 1.093691
C9 H28 1.094523
C10 H29 1.094926
C10 H30 1.094405
C11 H31 1.096580
C11 C16 1.524810
C11 C12 1.528670
C12 H32 1.098529
C12 H33 1.090584
C13 H34 1.090956
C13 H36 1.092703
C13 H35 1.093437
C14 H37 1.090907
C14 H39 1.092660
C14 H38 1.093351
C15 H42 1.091546
C15 H40 1.091751
C15 H41 1.092787
C16 H44 1.093194
C16 H43 1.094667
C17 C19 1.522503
C17 H45 1.103643
C17 H46 1.094759
C18 C20 1.518238
C18 H48 1.100867
C18 H47 1.094362
C19 H49 1.093181
C19 C21 1.521723
C19 H50 1.093996
C20 H51 1.090881
C20 H53 1.091768
C20 H52 1.092434
C21 H54 1.091816
C21 H56 1.090956
C21 H55 1.092256

Solvation input

CPCM Dielectric -0.01629237Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.31396721 Eh
Nuclear Repulsion 1925.90948868 Eh
Electronic Energy -2838.22345589 Eh
One Electron Energy -5065.18373900 Eh
Two Electron Energy 2226.96028311 Eh
Potential Energy -1820.08986830 Eh
Kinetic Energy 907.77590108 Eh
Virial Ratio 2.00499910
Dispersion correction -0.030321700 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.58174 -3.79229 -0.21055
y -12.70744 12.74264 0.03520
z -1.14932 1.35924 0.20992
μ [Debye] 0.76100

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31396721 Eh
Final Single Point Energy -912.34428891
CPCM Dielectric -0.01629237 Eh
Nuclear Repulsion 1925.90948868 Eh
Dispersion correction -0.030321700 Eh

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