GENERAL INFO

Title: spiroxamine_CONF275_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433946
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 1.418032
O1 C5 1.422207
O2 C12 1.414212
O2 C5 1.408088
N3 C18 1.452477
N3 C17 1.460297
N3 C16 1.446718
C4 C7 1.531754
C4 H22 1.100482
C4 C6 1.532008
C4 C8 1.551748
C5 C10 1.519790
C5 C9 1.524573
C6 H23 1.091474
C6 C9 1.526352
C6 H24 1.094279
C7 C10 1.526223
C7 H26 1.091011
C7 H25 1.094529
C8 C15 1.532218
C8 C13 1.529512
C8 C14 1.531761
C9 H28 1.094594
C9 H27 1.094212
C10 H30 1.093780
C10 H29 1.094667
C11 C12 1.520063
C11 C16 1.526687
C11 H31 1.094026
C12 H33 1.096748
C12 H32 1.089997
C13 H35 1.092848
C13 H34 1.091533
C13 H36 1.091841
C14 H37 1.090968
C14 H38 1.092451
C14 H39 1.093198
C15 H40 1.091084
C15 H41 1.092471
C15 H42 1.093375
C16 H44 1.102938
C16 H43 1.094046
C17 H45 1.096776
C17 H46 1.096913
C17 C19 1.523979
C18 H48 1.092660
C18 C20 1.518258
C18 H47 1.102862
C19 H49 1.094442
C19 C21 1.520568
C19 H50 1.093296
C20 H52 1.091284
C20 H53 1.091267
C20 H51 1.091215
C21 H56 1.090761
C21 H54 1.092160
C21 H55 1.092102

Solvation input

CPCM Dielectric -0.01482547Eh

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 -912.31443110 Eh
Nuclear Repulsion 1868.53338867 Eh
Electronic Energy -2780.84781978 Eh
One Electron Energy -4950.53471080 Eh
Two Electron Energy 2169.68689102 Eh
Potential Energy -1820.10506429 Eh
Kinetic Energy 907.79063319 Eh
Virial Ratio 2.00498331
Dispersion correction -0.028410615 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.64082 -1.00880 -0.36798
y -8.03794 7.66132 -0.37662
z 0.13704 -0.20717 -0.07013
μ [Debye] 1.35020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.3144311 Eh
Final Single Point Energy -912.34284172
CPCM Dielectric -0.01482547 Eh
Nuclear Repulsion 1868.53338867 Eh
Dispersion correction -0.028410615 Eh

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