GENERAL INFO

Title: spiroxamine_CONF158_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433816
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 1.415820
O1 C11 1.423942
O2 C5 1.410032
O2 C12 1.413324
N3 C17 1.459441
N3 C18 1.452812
N3 C16 1.445988
C4 C7 1.531687
C4 H22 1.100201
C4 C6 1.532297
C4 C8 1.551324
C5 C10 1.527600
C5 C9 1.516485
C6 H23 1.090655
C6 C9 1.526987
C6 H24 1.094504
C7 H26 1.091273
C7 C10 1.524705
C7 H25 1.094372
C8 C14 1.531751
C8 C15 1.529986
C8 C13 1.531615
C9 H28 1.093957
C9 H27 1.093238
C10 H29 1.094377
C10 H30 1.093396
C11 H31 1.095270
C11 C16 1.525935
C11 C12 1.533644
C12 H33 1.089801
C12 H32 1.097157
C13 H34 1.090758
C13 H36 1.092266
C13 H35 1.093045
C14 H37 1.092979
C14 H38 1.092279
C14 H39 1.090721
C15 H42 1.091838
C15 H40 1.092487
C15 H41 1.091173
C16 H44 1.095171
C16 H43 1.095234
C17 H45 1.096299
C17 H46 1.094897
C17 C19 1.522769
C18 H48 1.092922
C18 C20 1.518802
C18 H47 1.100172
C19 H50 1.093574
C19 C21 1.520256
C19 H49 1.093853
C20 H52 1.091213
C20 H53 1.090884
C20 H51 1.090603
C21 H54 1.091981
C21 H56 1.090407
C21 H55 1.091729

Solvation input

CPCM Dielectric -0.02076476Eh

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 -912.30156749 Eh
Nuclear Repulsion 1907.74386764 Eh
Electronic Energy -2820.04543513 Eh
One Electron Energy -5028.97178818 Eh
Two Electron Energy 2208.92635305 Eh
Potential Energy -1820.10615162 Eh
Kinetic Energy 907.80458412 Eh
Virial Ratio 2.00495369
Dispersion correction -0.029495985 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.01375 -1.24795 -0.23420
y -15.83625 15.85709 0.02084
z -0.95204 1.26538 0.31334
μ [Debye] 0.99573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30156749 Eh
Final Single Point Energy -912.33106348
CPCM Dielectric -0.02076476 Eh
Nuclear Repulsion 1907.74386764 Eh
Dispersion correction -0.029495985 Eh

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