GENERAL INFO

Title: spiroxamine_CONF73_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433858
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 1.421731
O1 C5 1.419252
O2 C12 1.408415
O2 C5 1.407460
N3 C18 1.451629
N3 C16 1.444263
N3 C17 1.450795
C4 C7 1.531441
C4 H22 1.100486
C4 C6 1.531802
C4 C8 1.552004
C5 C10 1.526948
C5 C9 1.518108
C6 H23 1.091006
C6 C9 1.526343
C6 H24 1.094447
C7 H26 1.091427
C7 C10 1.526220
C7 H25 1.094523
C8 C13 1.531801
C8 C14 1.529320
C8 C15 1.532537
C9 H28 1.094504
C9 H27 1.093494
C10 H30 1.094162
C10 H29 1.094713
C11 C16 1.520437
C11 H31 1.096489
C11 C12 1.528733
C12 H32 1.098362
C12 H33 1.090441
C13 H35 1.093172
C13 H34 1.092502
C13 H36 1.090979
C14 H39 1.091527
C14 H38 1.091745
C14 H37 1.092877
C15 H41 1.090799
C15 H40 1.092521
C15 H42 1.093235
C16 H44 1.102067
C16 H43 1.096045
C17 H46 1.094153
C17 H45 1.094714
C17 C19 1.530845
C18 H47 1.095794
C18 C20 1.528050
C18 H48 1.093079
C19 H49 1.092002
C19 H50 1.093419
C19 C21 1.521368
C20 H51 1.091889
C20 H52 1.089487
C20 H53 1.091338
C21 H55 1.090817
C21 H56 1.091926
C21 H54 1.092415

Solvation input

CPCM Dielectric -0.01584603Eh

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 -912.31135693 Eh
Nuclear Repulsion 1950.00822903 Eh
Electronic Energy -2862.31958596 Eh
One Electron Energy -5113.55351898 Eh
Two Electron Energy 2251.23393302 Eh
Potential Energy -1820.09470279 Eh
Kinetic Energy 907.78334586 Eh
Virial Ratio 2.00498799
Dispersion correction -0.031687000 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.43956 -4.87699 -0.43744
y -18.74116 18.44934 -0.29182
z 2.62344 -1.93074 0.69270
μ [Debye] 2.21055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31135693 Eh
Final Single Point Energy -912.34304393
CPCM Dielectric -0.01584603 Eh
Nuclear Repulsion 1950.00822903 Eh
Dispersion correction -0.031687000 Eh

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