GENERAL INFO

Title: spiroxamine_CONF286_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433788
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 1.419639
O1 C11 1.425927
O2 C5 1.410694
O2 C12 1.412930
N3 C17 1.457984
N3 C18 1.457633
N3 C16 1.453802
C4 C7 1.531136
C4 H22 1.100192
C4 C6 1.532128
C4 C8 1.551686
C5 C10 1.526558
C5 C9 1.517114
C6 H23 1.090615
C6 C9 1.526886
C6 H24 1.094212
C7 H26 1.090905
C7 C10 1.525076
C7 H25 1.093255
C8 C15 1.529994
C8 C14 1.531537
C8 C13 1.531733
C9 H27 1.093175
C9 H28 1.094040
C10 H29 1.094278
C10 H30 1.093611
C11 H31 1.095564
C11 C16 1.527245
C11 C12 1.526776
C12 H32 1.097324
C12 H33 1.089490
C13 H36 1.090689
C13 H35 1.092230
C13 H34 1.092896
C14 H38 1.090556
C14 H37 1.092221
C14 H39 1.092891
C15 H42 1.091267
C15 H40 1.091550
C15 H41 1.092434
C16 H43 1.092578
C16 H44 1.093508
C17 H45 1.101966
C17 H46 1.093316
C17 C19 1.522093
C18 H47 1.092170
C18 H48 1.100043
C18 C20 1.517574
C19 H50 1.092659
C19 H49 1.092152
C19 C21 1.521746
C20 H52 1.090050
C20 H51 1.088920
C20 H53 1.090118
C21 H56 1.089998
C21 H55 1.091248
C21 H54 1.091386

Solvation input

CPCM Dielectric -0.02065265Eh

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 -912.30365302 Eh
Nuclear Repulsion 1919.20636946 Eh
Electronic Energy -2831.51002247 Eh
One Electron Energy -5051.89849840 Eh
Two Electron Energy 2220.38847593 Eh
Potential Energy -1820.10569401 Eh
Kinetic Energy 907.80204100 Eh
Virial Ratio 2.00495880
Dispersion correction -0.030085439 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.39277 -3.64019 -0.24743
y -11.95971 12.04989 0.09018
z -1.19509 1.44692 0.25183
μ [Debye] 0.92618

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30365302 Eh
Final Single Point Energy -912.33373845
CPCM Dielectric -0.02065265 Eh
Nuclear Repulsion 1919.20636946 Eh
Dispersion correction -0.030085439 Eh

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