GENERAL INFO

Title: spiroxamine_CONF299_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433783
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 1.419720
O1 C11 1.425929
O2 C5 1.410633
O2 C12 1.413348
N3 C18 1.457795
N3 C17 1.457414
N3 C16 1.453218
C4 C7 1.531175
C4 H22 1.100216
C4 C6 1.532182
C4 C8 1.551632
C5 C10 1.526366
C5 C9 1.517099
C6 H23 1.090852
C6 C9 1.526918
C6 H24 1.094177
C7 H26 1.091034
C7 C10 1.525021
C7 H25 1.093275
C8 C15 1.530033
C8 C14 1.531454
C8 C13 1.531645
C9 H27 1.093216
C9 H28 1.094095
C10 H29 1.094424
C10 H30 1.093779
C11 H31 1.095586
C11 C16 1.526326
C11 C12 1.526331
C12 H32 1.097634
C12 H33 1.089672
C13 H34 1.090667
C13 H36 1.092283
C13 H35 1.093003
C14 H37 1.090552
C14 H39 1.092264
C14 H38 1.092964
C15 H42 1.091322
C15 H40 1.091458
C15 H41 1.092412
C16 H43 1.092649
C16 H44 1.093135
C17 C19 1.520860
C17 H45 1.102188
C17 H46 1.093710
C18 H48 1.100486
C18 H47 1.092843
C18 C20 1.517476
C19 H49 1.092282
C19 C21 1.521208
C19 H50 1.092807
C20 H51 1.090694
C20 H53 1.090481
C20 H52 1.089226
C21 H56 1.090027
C21 H55 1.091352
C21 H54 1.091324

Solvation input

CPCM Dielectric -0.02063155Eh

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 -912.30391419 Eh
Nuclear Repulsion 1922.36910417 Eh
Electronic Energy -2834.67301837 Eh
One Electron Energy -5058.20216780 Eh
Two Electron Energy 2223.52914944 Eh
Potential Energy -1820.10767402 Eh
Kinetic Energy 907.80375983 Eh
Virial Ratio 2.00495719
Dispersion correction -0.030195410 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.61326 -3.84263 -0.22937
y -11.84699 11.93487 0.08788
z -1.58763 1.85002 0.26239
μ [Debye] 0.91358

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30391419 Eh
Final Single Point Energy -912.3341096
CPCM Dielectric -0.02063155 Eh
Nuclear Repulsion 1922.36910417 Eh
Dispersion correction -0.030195410 Eh

Report data Creative Commons License
This HTML file Creative Commons License