GENERAL INFO

Title: spiroxamine_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433834
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 1.405572
O1 C11 1.416709
O2 C5 1.417042
O2 C12 1.415084
N3 C18 1.456302
N3 C17 1.454904
N3 C16 1.449258
C4 C7 1.532453
C4 H22 1.100456
C4 C6 1.531593
C4 C8 1.552002
C5 C10 1.516912
C5 C9 1.525802
C6 H24 1.094469
C6 H23 1.091186
C6 C9 1.525088
C7 H26 1.091420
C7 C10 1.526810
C7 H25 1.094350
C8 C15 1.532351
C8 C13 1.530259
C8 C14 1.532319
C9 H27 1.094312
C9 H28 1.094523
C10 H29 1.094082
C10 H30 1.093664
C11 H31 1.098003
C11 C12 1.530026
C11 C16 1.515456
C12 H32 1.096320
C12 H33 1.092960
C13 H34 1.091631
C13 H35 1.092798
C13 H36 1.091689
C14 H38 1.090795
C14 H39 1.092458
C14 H37 1.093191
C15 H41 1.093287
C15 H40 1.092409
C15 H42 1.090994
C16 H43 1.093250
C16 H44 1.102891
C17 H45 1.094826
C17 H46 1.092486
C17 C19 1.528880
C18 H47 1.092534
C18 H48 1.101460
C18 C20 1.520245
C19 H50 1.092778
C19 H49 1.093874
C19 C21 1.521132
C20 H52 1.091133
C20 H51 1.090944
C20 H53 1.090781
C21 H54 1.092794
C21 H56 1.090890
C21 H55 1.092170

Solvation input

CPCM Dielectric -0.01552284Eh

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 -912.31485302 Eh
Nuclear Repulsion 1936.16980451 Eh
Electronic Energy -2848.48465753 Eh
One Electron Energy -5085.86305070 Eh
Two Electron Energy 2237.37839318 Eh
Potential Energy -1820.10307578 Eh
Kinetic Energy 907.78822276 Eh
Virial Ratio 2.00498644
Dispersion correction -0.030360380 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.58605 -3.98305 -0.39701
y -15.79141 15.61983 -0.17158
z -1.79487 1.64838 -0.14649
μ [Debye] 1.16067

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31485302 Eh
Final Single Point Energy -912.3452134
CPCM Dielectric -0.01552284 Eh
Nuclear Repulsion 1936.16980451 Eh
Dispersion correction -0.030360380 Eh

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