GENERAL INFO

Title: spiroxamine_CONF458_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433758
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 1.415923
O1 C5 1.417173
O2 C12 1.416271
O2 C5 1.415550
N3 C16 1.448356
N3 C18 1.454153
N3 C17 1.455257
C4 C7 1.531238
C4 H22 1.100204
C4 C6 1.532592
C4 C8 1.551343
C5 C10 1.522579
C5 C9 1.521422
C6 H23 1.090850
C6 C9 1.527825
C6 H24 1.094112
C7 H26 1.091105
C7 C10 1.523890
C7 H25 1.094303
C8 C15 1.531832
C8 C13 1.530159
C8 C14 1.532021
C9 H28 1.094100
C9 H27 1.093778
C10 H30 1.092922
C10 H29 1.094424
C11 C12 1.519730
C11 H31 1.092917
C11 C16 1.525829
C12 H32 1.091416
C12 H33 1.095445
C13 H35 1.091308
C13 H36 1.091731
C13 H34 1.092470
C14 H37 1.090625
C14 H38 1.092213
C14 H39 1.092968
C15 H41 1.092870
C15 H40 1.092205
C15 H42 1.090761
C16 H44 1.093360
C16 H43 1.101564
C17 C19 1.524040
C17 H45 1.099744
C17 H46 1.092894
C18 C20 1.525822
C18 H48 1.094323
C18 H47 1.092799
C19 H50 1.093805
C19 H49 1.093464
C19 C21 1.521428
C20 H53 1.091092
C20 H52 1.090958
C20 H51 1.091017
C21 H54 1.092227
C21 H56 1.089760
C21 H55 1.090666

Solvation input

CPCM Dielectric -0.02240977Eh

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 -912.30013407 Eh
Nuclear Repulsion 1953.70581294 Eh
Electronic Energy -2866.00594700 Eh
One Electron Energy -5121.75153685 Eh
Two Electron Energy 2255.74558984 Eh
Potential Energy -1820.10933669 Eh
Kinetic Energy 907.80920262 Eh
Virial Ratio 2.00494700
Dispersion correction -0.030861994 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.34819 -4.21935 -0.87117
y -15.28298 15.36592 0.08295
z 1.60219 -1.59128 0.01091
μ [Debye] 2.22451

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30013407 Eh
Final Single Point Energy -912.33099606
CPCM Dielectric -0.02240977 Eh
Nuclear Repulsion 1953.70581294 Eh
Dispersion correction -0.030861994 Eh

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