GENERAL INFO

Title: spiroxamine_CONF405_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433769
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 1.423020
O1 C5 1.417420
O2 C12 1.413394
O2 C5 1.410823
N3 C18 1.457977
N3 C16 1.454677
N3 C17 1.456206
C4 H22 1.100270
C4 C7 1.531592
C4 C6 1.531261
C4 C8 1.551381
C5 C10 1.528013
C5 C9 1.516886
C6 H23 1.090679
C6 C9 1.526318
C6 H24 1.094664
C7 H26 1.091302
C7 C10 1.525739
C7 H25 1.094178
C8 C15 1.531600
C8 C13 1.529539
C8 C14 1.531669
C9 H28 1.094073
C9 H27 1.093064
C10 H30 1.093815
C10 H29 1.094353
C11 H31 1.095418
C11 C12 1.530501
C11 C16 1.516277
C12 H32 1.097299
C12 H33 1.089738
C13 H35 1.092013
C13 H36 1.092575
C13 H34 1.090959
C14 H38 1.090750
C14 H39 1.092164
C14 H37 1.092998
C15 H40 1.092727
C15 H42 1.092351
C15 H41 1.090727
C16 H44 1.092093
C16 H43 1.102232
C17 H45 1.102669
C17 H46 1.091800
C17 C19 1.523513
C18 H47 1.102617
C18 H48 1.092202
C18 C20 1.518485
C19 H49 1.093240
C19 H50 1.094159
C19 C21 1.520285
C20 H51 1.090526
C20 H53 1.090514
C20 H52 1.090180
C21 H54 1.090631
C21 H55 1.089501
C21 H56 1.092227

Solvation input

CPCM Dielectric -0.02355802Eh

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 -912.30377073 Eh
Nuclear Repulsion 1953.04112203 Eh
Electronic Energy -2865.34489276 Eh
One Electron Energy -5120.08999303 Eh
Two Electron Energy 2254.74510027 Eh
Potential Energy -1820.10555056 Eh
Kinetic Energy 907.80177982 Eh
Virial Ratio 2.00495922
Dispersion correction -0.031448554 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.59372 -4.34404 -0.75032
y -17.36981 17.28149 -0.08832
z -0.36719 1.29856 0.93137
μ [Debye] 3.04828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30377073 Eh
Final Single Point Energy -912.33521929
CPCM Dielectric -0.02355802 Eh
Nuclear Repulsion 1953.04112203 Eh
Dispersion correction -0.031448554 Eh

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