GENERAL INFO

Title: spiroxamine_CONF704_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433713
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 1.411903
O1 C11 1.419306
O2 C5 1.420074
O2 C12 1.414555
N3 C18 1.458418
N3 C17 1.456903
N3 C16 1.449930
C4 C7 1.532313
C4 H22 1.100351
C4 C6 1.532059
C4 C8 1.551425
C5 C10 1.519016
C5 C9 1.522103
C6 H24 1.094857
C6 H23 1.090768
C6 C9 1.525834
C7 H26 1.091008
C7 C10 1.525847
C7 H25 1.094471
C8 C15 1.532193
C8 C13 1.530172
C8 C14 1.532096
C9 H27 1.094008
C9 H28 1.094575
C10 H29 1.093927
C10 H30 1.093680
C11 H31 1.097799
C11 C12 1.517466
C11 C16 1.515172
C12 H32 1.097408
C12 H33 1.090342
C13 H35 1.091803
C13 H36 1.092369
C13 H34 1.091435
C14 H39 1.090787
C14 H37 1.092246
C14 H38 1.092933
C15 H40 1.093022
C15 H42 1.092224
C15 H41 1.090924
C16 H43 1.093012
C16 H44 1.101464
C17 C19 1.529913
C17 H45 1.093917
C17 H46 1.093271
C18 H47 1.091191
C18 H48 1.098280
C18 C20 1.519611
C19 C21 1.521471
C19 H49 1.092551
C19 H50 1.094251
C20 H52 1.090295
C20 H51 1.090140
C20 H53 1.091120
C21 H55 1.091209
C21 H54 1.089639
C21 H56 1.092028

Solvation input

CPCM Dielectric -0.01873000Eh

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 -912.30046807 Eh
Nuclear Repulsion 1927.51896353 Eh
Electronic Energy -2839.81943160 Eh
One Electron Energy -5068.74440987 Eh
Two Electron Energy 2228.92497827 Eh
Potential Energy -1820.11495692 Eh
Kinetic Energy 907.81448886 Eh
Virial Ratio 2.00494152
Dispersion correction -0.030187327 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.94768 -2.39296 -0.44528
y -15.73768 15.47439 -0.26329
z -0.36642 0.54905 0.18263
μ [Debye] 1.39440

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30046807 Eh
Final Single Point Energy -912.3306554
CPCM Dielectric -0.01873 Eh
Nuclear Repulsion 1927.51896353 Eh
Dispersion correction -0.030187327 Eh

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