GENERAL INFO

Title: spiroxamine_CONF101_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433828
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 C11 1.421610
O1 C5 1.423371
O2 C12 1.415302
O2 C5 1.410608
N3 C16 1.453642
N3 C18 1.458208
N3 C17 1.458513
C4 H22 1.100291
C4 C6 1.531705
C4 C8 1.551002
C4 C7 1.531767
C5 C10 1.519229
C5 C9 1.524522
C6 H23 1.090986
C6 C9 1.525815
C6 H24 1.094044
C7 H25 1.094427
C7 C10 1.526297
C7 H26 1.090653
C8 C14 1.531800
C8 C15 1.532051
C8 C13 1.529312
C9 H28 1.094180
C9 H27 1.093873
C10 H30 1.093613
C10 H29 1.094188
C11 C16 1.524570
C11 C12 1.519712
C11 H31 1.093713
C12 H33 1.095761
C12 H32 1.089687
C13 H36 1.092476
C13 H35 1.091331
C13 H34 1.091662
C14 H39 1.092901
C14 H37 1.090667
C14 H38 1.092198
C15 H42 1.090692
C15 H40 1.092091
C15 H41 1.093019
C16 H43 1.092624
C16 H44 1.100975
C17 H46 1.102982
C17 H45 1.092554
C17 C19 1.522044
C18 C20 1.517889
C18 H48 1.101596
C18 H47 1.090960
C19 H49 1.092842
C19 C21 1.520659
C19 H50 1.093160
C20 H51 1.090829
C20 H53 1.090651
C20 H52 1.090336
C21 H54 1.091437
C21 H56 1.090340
C21 H55 1.091667

Solvation input

CPCM Dielectric -0.01852152Eh

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 -912.30464866 Eh
Nuclear Repulsion 1864.08949012 Eh
Electronic Energy -2776.39413878 Eh
One Electron Energy -4941.80216225 Eh
Two Electron Energy 2165.40802347 Eh
Potential Energy -1820.10832776 Eh
Kinetic Energy 907.80367909 Eh
Virial Ratio 2.00495809
Dispersion correction -0.027938723 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.61623 -1.97743 -0.36121
y -8.08675 7.72406 -0.36269
z 1.72158 -1.77691 -0.05533
μ [Debye] 1.30865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30464866 Eh
Final Single Point Energy -912.33258739
CPCM Dielectric -0.01852152 Eh
Nuclear Repulsion 1864.08949012 Eh
Dispersion correction -0.027938723 Eh

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