GENERAL INFO

Title: spiroxamine_CONF437_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433903
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 C5 1.422632
O1 C11 1.421034
O2 C5 1.407372
O2 C12 1.413134
N3 C18 1.455347
N3 C16 1.451079
N3 C17 1.452978
C4 H22 1.100341
C4 C6 1.531479
C4 C7 1.532146
C4 C8 1.551529
C5 C10 1.519566
C5 C9 1.525332
C6 H23 1.091320
C6 H24 1.094205
C6 C9 1.525957
C7 C10 1.526085
C7 H26 1.091118
C7 H25 1.094316
C8 C15 1.529018
C8 C14 1.531667
C8 C13 1.532484
C9 H27 1.094081
C9 H28 1.094586
C10 H29 1.094475
C10 H30 1.093876
C11 C12 1.519432
C11 H31 1.094026
C11 C16 1.526403
C12 H32 1.090333
C12 H33 1.096544
C13 H36 1.090856
C13 H35 1.092492
C13 H34 1.093247
C14 H38 1.092553
C14 H39 1.090925
C14 H37 1.093368
C15 H40 1.092795
C15 H42 1.091645
C15 H41 1.091741
C16 H44 1.099223
C16 H43 1.093626
C17 H46 1.093721
C17 H45 1.102675
C17 C19 1.521554
C18 C20 1.525537
C18 H47 1.093057
C18 H48 1.092880
C19 H50 1.093733
C19 H49 1.093294
C19 C21 1.521538
C20 H51 1.091313
C20 H53 1.091310
C20 H52 1.091612
C21 H55 1.091982
C21 H56 1.090636
C21 H54 1.091917

Solvation input

CPCM Dielectric -0.01497115Eh

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 -912.31453151 Eh
Nuclear Repulsion 1858.31422424 Eh
Electronic Energy -2770.62875574 Eh
One Electron Energy -4930.20273610 Eh
Two Electron Energy 2159.57398035 Eh
Potential Energy -1820.10433011 Eh
Kinetic Energy 907.78979861 Eh
Virial Ratio 2.00498434
Dispersion correction -0.027999351 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.24940 -0.68748 -0.43809
y -8.45604 8.31045 -0.14559
z -1.78474 1.52497 -0.25978
μ [Debye] 1.34643

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31453151 Eh
Final Single Point Energy -912.34253086
CPCM Dielectric -0.01497115 Eh
Nuclear Repulsion 1858.31422424 Eh
Dispersion correction -0.027999351 Eh

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