GENERAL INFO

Title: spiroxamine_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433927
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 1.422451
O1 C5 1.420471
O2 C12 1.410795
O2 C5 1.406692
N3 C16 1.448836
N3 C17 1.454322
N3 C18 1.452839
C4 C7 1.532291
C4 H22 1.100354
C4 C6 1.531953
C4 C8 1.551505
C5 C9 1.524982
C5 C10 1.519116
C6 C9 1.526471
C6 H23 1.091119
C6 H24 1.094422
C7 C10 1.524632
C7 H25 1.094674
C7 H26 1.091267
C8 C15 1.529399
C8 C13 1.532548
C8 C14 1.532373
C9 H28 1.094720
C9 H27 1.094296
C10 H30 1.093890
C10 H29 1.094631
C11 C12 1.526208
C11 H31 1.094903
C11 C16 1.531352
C12 H32 1.091262
C12 H33 1.096513
C13 H36 1.092464
C13 H35 1.093229
C13 H34 1.090871
C14 H37 1.093200
C14 H38 1.092496
C14 H39 1.090861
C15 H42 1.091643
C15 H41 1.092689
C15 H40 1.091772
C16 H43 1.094266
C16 H44 1.094377
C17 H45 1.093945
C17 H46 1.101893
C17 C19 1.525861
C18 H48 1.100731
C18 H47 1.092431
C18 C20 1.517790
C19 H50 1.093788
C19 H49 1.093519
C19 C21 1.520115
C20 H51 1.090130
C20 H53 1.091048
C20 H52 1.091278
C21 H56 1.091231
C21 H55 1.089790
C21 H54 1.092399

Solvation input

CPCM Dielectric -0.01548162Eh

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 -912.31218813 Eh
Nuclear Repulsion 1916.83584323 Eh
Electronic Energy -2829.14803136 Eh
One Electron Energy -5047.28193828 Eh
Two Electron Energy 2218.13390692 Eh
Potential Energy -1820.10264004 Eh
Kinetic Energy 907.79045191 Eh
Virial Ratio 2.00498104
Dispersion correction -0.030167152 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.39938 -3.51108 -0.11170
y -13.47516 13.71622 0.24106
z -1.24274 0.59299 -0.64975
μ [Debye] 1.78427

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31218813 Eh
Final Single Point Energy -912.34235528
CPCM Dielectric -0.01548162 Eh
Nuclear Repulsion 1916.83584323 Eh
Dispersion correction -0.030167152 Eh

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