GENERAL INFO

Title: spiroxamine_CONF289_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433940
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 1.415430
O1 C11 1.417566
O2 C5 1.415131
O2 C12 1.413167
N3 C18 1.452139
N3 C17 1.451980
N3 C16 1.453696
C4 C7 1.532485
C4 C6 1.532060
C4 H22 1.100466
C4 C8 1.551655
C5 C9 1.522033
C5 C10 1.521546
C6 H23 1.091124
C6 C9 1.526075
C6 H24 1.094300
C7 H26 1.091386
C7 C10 1.526200
C7 H25 1.094167
C8 C13 1.530012
C8 C14 1.532141
C8 C15 1.532293
C9 H28 1.094756
C9 H27 1.094233
C10 H30 1.094117
C10 H29 1.094337
C11 C12 1.518274
C11 H31 1.099361
C11 C16 1.518666
C12 H33 1.090371
C12 H32 1.098478
C13 H34 1.092804
C13 H35 1.091560
C13 H36 1.091795
C14 H38 1.090923
C14 H39 1.092536
C14 H37 1.093181
C15 H40 1.092498
C15 H42 1.090907
C15 H41 1.093184
C16 H44 1.095055
C16 H43 1.096399
C17 H45 1.101359
C17 H46 1.094445
C17 C19 1.523994
C18 H47 1.093395
C18 H48 1.093903
C18 C20 1.525477
C19 C21 1.520384
C19 H50 1.094464
C19 H49 1.093649
C20 H53 1.091787
C20 H52 1.091202
C20 H51 1.091590
C21 H55 1.091108
C21 H54 1.092283
C21 H56 1.090310

Solvation input

CPCM Dielectric -0.01474193Eh

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 -912.31364784 Eh
Nuclear Repulsion 1878.53964212 Eh
Electronic Energy -2790.85328997 Eh
One Electron Energy -4970.56042050 Eh
Two Electron Energy 2179.70713053 Eh
Potential Energy -1820.10500242 Eh
Kinetic Energy 907.79135457 Eh
Virial Ratio 2.00498164
Dispersion correction -0.028635230 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.41776 -2.95056 -0.53281
y -9.75189 9.34380 -0.40809
z 1.13250 -0.79873 0.33378
μ [Debye] 1.90521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31364784 Eh
Final Single Point Energy -912.34228307
CPCM Dielectric -0.01474193 Eh
Nuclear Repulsion 1878.53964212 Eh
Dispersion correction -0.028635230 Eh

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