GENERAL INFO

Title: spiroxamine_CONF964_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433694
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 1.410206
O1 C11 1.416814
O2 C5 1.423014
O2 C12 1.416248
N3 C16 1.450274
N3 C17 1.462577
N3 C18 1.454732
C4 C7 1.531460
C4 H22 1.100284
C4 C6 1.532145
C4 C8 1.551672
C5 C9 1.524407
C5 C10 1.518259
C6 C9 1.526054
C6 H23 1.091331
C6 H24 1.094247
C7 H26 1.090482
C7 C10 1.526317
C7 H25 1.094333
C8 C14 1.530037
C8 C13 1.532059
C8 C15 1.531905
C9 H28 1.094050
C9 H27 1.094219
C10 H30 1.093538
C10 H29 1.094000
C11 C12 1.519162
C11 H31 1.098819
C11 C16 1.511907
C12 H33 1.090690
C12 H32 1.096939
C13 H36 1.092933
C13 H34 1.090652
C13 H35 1.092186
C14 H37 1.091808
C14 H38 1.092399
C14 H39 1.091194
C15 H42 1.092789
C15 H40 1.092210
C15 H41 1.090796
C16 H43 1.102882
C16 H44 1.093193
C17 H45 1.094659
C17 C19 1.522484
C17 H46 1.097618
C18 H48 1.101829
C18 C20 1.517712
C18 H47 1.092405
C19 H50 1.093453
C19 H49 1.093654
C19 C21 1.519967
C20 H53 1.090388
C20 H51 1.090442
C20 H52 1.090920
C21 H56 1.091764
C21 H54 1.091894
C21 H55 1.090188

Solvation input

CPCM Dielectric -0.02332552Eh

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 -912.30353731 Eh
Nuclear Repulsion 1923.14012883 Eh
Electronic Energy -2835.44366615 Eh
One Electron Energy -5060.30357500 Eh
Two Electron Energy 2224.85990885 Eh
Potential Energy -1820.11592655 Eh
Kinetic Energy 907.81238923 Eh
Virial Ratio 2.00494722
Dispersion correction -0.029010330 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.43754 -3.30587 -0.86833
y -17.08521 17.13728 0.05208
z -2.85384 2.51369 -0.34015
μ [Debye] 2.37412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30353731 Eh
Final Single Point Energy -912.33254764
CPCM Dielectric -0.02332552 Eh
Nuclear Repulsion 1923.14012883 Eh
Dispersion correction -0.029010330 Eh

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