GENERAL INFO

Title: spiroxamine_CONF710_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433862
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 1.416502
O1 C11 1.420402
O2 C5 1.408027
O2 C12 1.411213
N3 C18 1.453379
N3 C16 1.452429
N3 C17 1.454158
C4 C7 1.531191
C4 H22 1.100623
C4 C6 1.532322
C4 C8 1.552542
C5 C9 1.517667
C5 C10 1.527264
C6 H24 1.094359
C6 H23 1.091123
C6 C9 1.527121
C7 H26 1.091458
C7 C10 1.525286
C7 H25 1.093783
C8 C14 1.532401
C8 C15 1.530522
C8 C13 1.532154
C9 H27 1.093637
C9 H28 1.094473
C10 H29 1.094851
C10 H30 1.094121
C11 H31 1.096637
C11 C16 1.517393
C11 C12 1.529771
C12 H33 1.090671
C12 H32 1.098333
C13 H35 1.091060
C13 H34 1.092647
C13 H36 1.093362
C14 H39 1.093569
C14 H37 1.092682
C14 H38 1.090998
C15 H40 1.091872
C15 H41 1.092916
C15 H42 1.091891
C16 H44 1.092703
C16 H43 1.102419
C17 H46 1.093795
C17 H45 1.103826
C17 C19 1.524017
C18 C20 1.519413
C18 H47 1.103148
C18 H48 1.091609
C19 H49 1.094228
C19 H50 1.093863
C19 C21 1.521050
C20 H53 1.091699
C20 H51 1.091123
C20 H52 1.091557
C21 H56 1.092841
C21 H54 1.091772
C21 H55 1.090609

Solvation input

CPCM Dielectric -0.01877513Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.31458736 Eh
Nuclear Repulsion 1935.60374027 Eh
Electronic Energy -2847.91832763 Eh
One Electron Energy -5085.11167647 Eh
Two Electron Energy 2237.19334884 Eh
Potential Energy -1820.08882172 Eh
Kinetic Energy 907.77423436 Eh
Virial Ratio 2.00500163
Dispersion correction -0.030243002 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.25281 -4.88313 -0.63032
y -16.11364 16.08643 -0.02721
z 0.83041 0.04155 0.87197
μ [Debye] 2.73568

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31458736 Eh
Final Single Point Energy -912.34483036
CPCM Dielectric -0.01877513 Eh
Nuclear Repulsion 1935.60374027 Eh
Dispersion correction -0.030243002 Eh

Report data Creative Commons License
This HTML file Creative Commons License