GENERAL INFO

Title: spiroxamine_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433711
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 1.424708
O1 C5 1.420102
O2 C5 1.410306
O2 C12 1.411658
N3 C18 1.455481
N3 C16 1.447440
N3 C17 1.453837
C4 C7 1.531139
C4 H22 1.100319
C4 C6 1.531169
C4 C8 1.550948
C5 C10 1.527020
C5 C9 1.517721
C6 H23 1.090641
C6 C9 1.526296
C6 H24 1.094722
C7 H26 1.091153
C7 C10 1.526290
C7 H25 1.094555
C8 C13 1.531527
C8 C14 1.528904
C8 C15 1.532235
C9 H27 1.093140
C9 H28 1.094156
C10 H29 1.094342
C10 H30 1.093881
C11 C16 1.519265
C11 H31 1.095262
C11 C12 1.528814
C12 H32 1.097502
C12 H33 1.089747
C13 H35 1.092854
C13 H34 1.092198
C13 H36 1.090773
C14 H39 1.091331
C14 H38 1.091702
C14 H37 1.092573
C15 H41 1.090610
C15 H40 1.092224
C15 H42 1.092935
C16 H44 1.101088
C16 H43 1.095441
C17 H46 1.093463
C17 H45 1.094196
C17 C19 1.530217
C18 H47 1.094949
C18 C20 1.526786
C18 H48 1.092568
C19 H49 1.091777
C19 H50 1.093236
C19 C21 1.521076
C20 H51 1.091428
C20 H52 1.088921
C20 H53 1.090828
C21 H55 1.090520
C21 H56 1.092025
C21 H54 1.092192

Solvation input

CPCM Dielectric -0.01996658Eh

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 -912.30133329 Eh
Nuclear Repulsion 1955.06095890 Eh
Electronic Energy -2867.36229219 Eh
One Electron Energy -5123.75278971 Eh
Two Electron Energy 2256.39049751 Eh
Potential Energy -1820.10113092 Eh
Kinetic Energy 907.79979763 Eh
Virial Ratio 2.00495873
Dispersion correction -0.032002407 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.63592 -5.08715 -0.45123
y -18.77989 18.42824 -0.35165
z 2.94302 -2.11485 0.82817
μ [Debye] 2.55843

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30133329 Eh
Final Single Point Energy -912.3333357
CPCM Dielectric -0.01996658 Eh
Nuclear Repulsion 1955.0609589 Eh
Dispersion correction -0.032002407 Eh

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