GENERAL INFO

Title: spiroxamine_CONF92_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433832
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 1.420684
O1 C5 1.422802
O2 C12 1.412883
O2 C5 1.407266
N3 C18 1.456713
N3 C16 1.450913
N3 C17 1.456067
C4 H22 1.100463
C4 C6 1.531967
C4 C8 1.551762
C4 C7 1.531968
C5 C10 1.519780
C5 C9 1.525570
C6 H23 1.090996
C6 C9 1.526540
C6 H24 1.094540
C7 H26 1.091355
C7 H25 1.094273
C7 C10 1.525608
C8 C13 1.531801
C8 C14 1.529475
C8 C15 1.531787
C9 H28 1.094654
C9 H27 1.094088
C10 H30 1.093773
C10 H29 1.094407
C11 C12 1.520350
C11 C16 1.526271
C11 H31 1.094259
C12 H33 1.096549
C12 H32 1.090144
C13 H35 1.090863
C13 H36 1.092467
C13 H34 1.093155
C14 H39 1.092089
C14 H38 1.092787
C14 H37 1.091474
C15 H40 1.093288
C15 H42 1.090912
C15 H41 1.092522
C16 H44 1.101837
C16 H43 1.092915
C17 H46 1.103225
C17 C19 1.522341
C17 H45 1.092798
C18 C20 1.518278
C18 H48 1.102147
C18 H47 1.091518
C19 H50 1.093576
C19 C21 1.521049
C19 H49 1.093384
C20 H51 1.091109
C20 H53 1.091187
C20 H52 1.090834
C21 H56 1.090765
C21 H54 1.091927
C21 H55 1.092066

Solvation input

CPCM Dielectric -0.01507768Eh

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 -912.31643948 Eh
Nuclear Repulsion 1864.35488478 Eh
Electronic Energy -2776.67132426 Eh
One Electron Energy -4942.23958031 Eh
Two Electron Energy 2165.56825605 Eh
Potential Energy -1820.10461463 Eh
Kinetic Energy 907.78817515 Eh
Virial Ratio 2.00498824
Dispersion correction -0.028037889 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.59990 -1.97234 -0.37245
y -7.25161 6.91896 -0.33266
z 0.72902 -0.87665 -0.14763
μ [Debye] 1.32362

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31643948 Eh
Final Single Point Energy -912.34447737
CPCM Dielectric -0.01507768 Eh
Nuclear Repulsion 1864.35488478 Eh
Dispersion correction -0.028037889 Eh

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