GENERAL INFO

Title: spiroxamine_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433779
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 1.423010
O1 C5 1.422471
O2 C12 1.415304
O2 C5 1.409777
N3 C16 1.452296
N3 C17 1.455697
N3 C18 1.456041
C4 C7 1.532103
C4 H22 1.100089
C4 C6 1.531548
C4 C8 1.551253
C5 C10 1.517864
C5 C9 1.524959
C6 H23 1.090829
C6 C9 1.525994
C6 H24 1.094092
C7 C10 1.525565
C7 H25 1.093980
C7 H26 1.090929
C8 C15 1.531624
C8 C13 1.529294
C8 C14 1.531885
C9 H27 1.093848
C9 H28 1.094294
C10 H30 1.093509
C10 H29 1.094052
C11 H31 1.093879
C11 C12 1.521090
C11 C16 1.524492
C12 H33 1.095719
C12 H32 1.089881
C13 H35 1.092485
C13 H34 1.091354
C13 H36 1.091312
C14 H38 1.092843
C14 H39 1.090642
C14 H37 1.092200
C15 H41 1.090548
C15 H42 1.092189
C15 H40 1.092837
C16 H44 1.098604
C16 H43 1.092729
C17 C19 1.528526
C17 H46 1.094294
C17 H45 1.094828
C18 H47 1.092754
C18 C20 1.518794
C18 H48 1.099970
C19 H50 1.092985
C19 H49 1.093151
C19 C21 1.521187
C20 H53 1.090923
C20 H52 1.090789
C20 H51 1.090565
C21 H56 1.091725
C21 H54 1.091638
C21 H55 1.090292

Solvation input

CPCM Dielectric -0.01842083Eh

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 -912.30356212 Eh
Nuclear Repulsion 1871.16209997 Eh
Electronic Energy -2783.46566209 Eh
One Electron Energy -4956.00616899 Eh
Two Electron Energy 2172.54050690 Eh
Potential Energy -1820.11452745 Eh
Kinetic Energy 907.81096533 Eh
Virial Ratio 2.00494882
Dispersion correction -0.028194265 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.48238 -2.86244 -0.38007
y -10.29547 9.95155 -0.34392
z 1.28278 -1.43007 -0.14729
μ [Debye] 1.35558

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30356212 Eh
Final Single Point Energy -912.33175639
CPCM Dielectric -0.01842083 Eh
Nuclear Repulsion 1871.16209997 Eh
Dispersion correction -0.028194265 Eh

Report data Creative Commons License
This HTML file Creative Commons License