GENERAL INFO

Title: spiroxamine_CONF209_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433966
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 1.419385
O1 C5 1.418122
O2 C12 1.412215
O2 C5 1.406196
N3 C16 1.451927
N3 C18 1.456455
N3 C17 1.455903
C4 H22 1.100458
C4 C6 1.531831
C4 C7 1.532458
C4 C8 1.552235
C5 C10 1.527062
C5 C9 1.517821
C6 C9 1.526683
C6 H23 1.091047
C6 H24 1.093955
C7 C10 1.526759
C7 H25 1.094299
C7 H26 1.091424
C8 C13 1.529769
C8 C15 1.531849
C8 C14 1.532285
C9 H28 1.094472
C9 H27 1.093388
C10 H30 1.094399
C10 H29 1.094728
C11 C12 1.530113
C11 H31 1.096316
C11 C16 1.520052
C12 H32 1.097685
C12 H33 1.089761
C13 H36 1.091589
C13 H35 1.091553
C13 H34 1.092698
C14 H38 1.090936
C14 H37 1.093142
C14 H39 1.092570
C15 H41 1.093329
C15 H40 1.092636
C15 H42 1.090884
C16 H43 1.093298
C16 H44 1.101411
C17 C19 1.523204
C17 H46 1.101733
C17 H45 1.092852
C18 H48 1.101846
C18 H47 1.091917
C18 C20 1.517984
C19 H49 1.094460
C19 H50 1.093697
C19 C21 1.520720
C20 H53 1.091315
C20 H52 1.091209
C20 H51 1.091157
C21 H54 1.092405
C21 H55 1.090294
C21 H56 1.091163

Solvation input

CPCM Dielectric -0.01534894Eh

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 -912.31490403 Eh
Nuclear Repulsion 1890.60515794 Eh
Electronic Energy -2802.92006197 Eh
One Electron Energy -4994.54350489 Eh
Two Electron Energy 2191.62344292 Eh
Potential Energy -1820.10736155 Eh
Kinetic Energy 907.79245752 Eh
Virial Ratio 2.00498181
Dispersion correction -0.029400379 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.23719 -1.63994 -0.40276
y -9.36342 8.57814 -0.78528
z 0.74550 -0.68046 0.06504
μ [Debye] 2.24932

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31490403 Eh
Final Single Point Energy -912.34430441
CPCM Dielectric -0.01534894 Eh
Nuclear Repulsion 1890.60515794 Eh
Dispersion correction -0.029400379 Eh

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