GENERAL INFO

Title: spiroxamine_CONF206_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433968
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 1.417535
O1 C5 1.408644
O2 C12 1.412481
O2 C5 1.419891
N3 C17 1.454249
N3 C16 1.449921
N3 C18 1.456232
C4 H22 1.100392
C4 C6 1.532451
C4 C7 1.532174
C4 C8 1.552559
C5 C10 1.518902
C5 C9 1.524339
C6 H23 1.091349
C6 C9 1.525688
C6 H24 1.094123
C7 H26 1.091217
C7 C10 1.526450
C7 H25 1.094403
C8 C15 1.529755
C8 C14 1.532478
C8 C13 1.531919
C9 H27 1.094375
C9 H28 1.094618
C10 H29 1.094187
C10 H30 1.093827
C11 H31 1.098528
C11 C12 1.520966
C11 C16 1.517933
C12 H32 1.098084
C12 H33 1.091794
C13 H36 1.090886
C13 H35 1.092533
C13 H34 1.093248
C14 H37 1.093287
C14 H39 1.090951
C14 H38 1.092504
C15 H41 1.091788
C15 H42 1.091480
C15 H40 1.092754
C16 H43 1.094253
C16 H44 1.102521
C17 H45 1.094860
C17 H46 1.093689
C17 C19 1.529028
C18 C20 1.518012
C18 H47 1.089902
C18 H48 1.102111
C19 H49 1.093933
C19 H50 1.093714
C19 C21 1.521377
C20 H53 1.090943
C20 H52 1.091396
C20 H51 1.090847
C21 H55 1.092171
C21 H56 1.092198
C21 H54 1.090784

Solvation input

CPCM Dielectric -0.01554625Eh

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 -912.31544822 Eh
Nuclear Repulsion 1887.90603917 Eh
Electronic Energy -2800.22148739 Eh
One Electron Energy -4989.32413857 Eh
Two Electron Energy 2189.10265118 Eh
Potential Energy -1820.10477996 Eh
Kinetic Energy 907.78933174 Eh
Virial Ratio 2.00498587
Dispersion correction -0.028378627 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.55036 -1.01215 -0.46179
y -16.45902 16.20559 -0.25343
z -2.28421 2.40194 0.11773
μ [Debye] 1.37195

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31544822 Eh
Final Single Point Energy -912.34382684
CPCM Dielectric -0.01554625 Eh
Nuclear Repulsion 1887.90603917 Eh
Dispersion correction -0.028378627 Eh

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