GENERAL INFO

Title: spiroxamine_CONF122_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433980
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 1.420358
O1 C5 1.417592
O2 C12 1.411895
O2 C5 1.405901
N3 C16 1.447946
N3 C17 1.458221
N3 C18 1.452447
C4 H22 1.100597
C4 C6 1.532141
C4 C8 1.551929
C4 C7 1.531422
C5 C10 1.527086
C5 C9 1.518105
C6 H23 1.090982
C6 C9 1.525284
C6 H24 1.093932
C7 H25 1.094526
C7 H26 1.090607
C7 C10 1.525207
C8 C14 1.532626
C8 C13 1.529970
C8 C15 1.532593
C9 H27 1.093515
C9 H28 1.094413
C10 H30 1.093698
C10 H29 1.094646
C11 H31 1.095396
C11 C12 1.532608
C11 C16 1.523550
C12 H32 1.096601
C12 H33 1.090105
C13 H34 1.091543
C13 H36 1.091810
C13 H35 1.092906
C14 H37 1.093257
C14 H38 1.090940
C14 H39 1.092678
C15 H41 1.093495
C15 H40 1.092851
C15 H42 1.091088
C16 H44 1.101191
C16 H43 1.093934
C17 H45 1.097229
C17 H46 1.094925
C17 C19 1.527024
C18 C20 1.526246
C18 H48 1.092992
C18 H47 1.093913
C19 C21 1.520894
C19 H50 1.093328
C19 H49 1.094212
C20 H51 1.091466
C20 H52 1.091604
C20 H53 1.091798
C21 H55 1.091002
C21 H56 1.092449
C21 H54 1.091294

Solvation input

CPCM Dielectric -0.01540760Eh

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 -912.31182884 Eh
Nuclear Repulsion 1891.72627457 Eh
Electronic Energy -2804.03810341 Eh
One Electron Energy -4996.81252854 Eh
Two Electron Energy 2192.77442513 Eh
Potential Energy -1820.10160239 Eh
Kinetic Energy 907.78977355 Eh
Virial Ratio 2.00498139
Dispersion correction -0.029530319 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.24611 -1.73987 -0.49377
y -10.65858 9.88897 -0.76961
z 1.04593 -0.80462 0.24132
μ [Debye] 2.40376

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31182884 Eh
Final Single Point Energy -912.34135916
CPCM Dielectric -0.0154076 Eh
Nuclear Repulsion 1891.72627457 Eh
Dispersion correction -0.029530319 Eh

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