GENERAL INFO

Title: spiroxamine_CONF427_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433766
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 1.422860
O1 C5 1.420523
O2 C12 1.414230
O2 C5 1.409916
N3 C16 1.458540
N3 C18 1.456030
N3 C17 1.453850
C4 H22 1.100265
C4 C7 1.531820
C4 C6 1.531536
C4 C8 1.551314
C5 C10 1.525757
C5 C9 1.518018
C6 H23 1.090913
C6 C9 1.526054
C6 H24 1.094222
C7 H26 1.090923
C7 C10 1.526450
C7 H25 1.094250
C8 C15 1.531819
C8 C13 1.529655
C8 C14 1.532086
C9 H27 1.093248
C9 H28 1.094130
C10 H30 1.094122
C10 H29 1.094355
C11 C16 1.519633
C11 C12 1.525979
C11 H31 1.096095
C12 H32 1.097377
C12 H33 1.089207
C13 H34 1.092506
C13 H36 1.091577
C13 H35 1.091327
C14 H38 1.090640
C14 H39 1.092190
C14 H37 1.092926
C15 H40 1.092189
C15 H42 1.090634
C15 H41 1.092887
C16 H43 1.095005
C16 H44 1.095861
C17 H46 1.094274
C17 C19 1.521273
C17 H45 1.101821
C18 H47 1.092650
C18 H48 1.093469
C18 C20 1.524416
C19 H49 1.093466
C19 C21 1.521375
C19 H50 1.092996
C20 H53 1.091041
C20 H51 1.090637
C20 H52 1.091696
C21 H55 1.091550
C21 H54 1.091588
C21 H56 1.090257

Solvation input

CPCM Dielectric -0.01931816Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30259171 Eh
Nuclear Repulsion 1873.18528884 Eh
Electronic Energy -2785.48788056 Eh
One Electron Energy -4959.88317894 Eh
Two Electron Energy 2174.39529838 Eh
Potential Energy -1820.10593349 Eh
Kinetic Energy 907.80334178 Eh
Virial Ratio 2.00495619
Dispersion correction -0.028179169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.87464 -2.34412 -0.46947
y -12.82523 12.38812 -0.43712
z 3.97779 -3.22667 0.75112
μ [Debye] 2.51067

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30259171 Eh
Final Single Point Energy -912.33077088
CPCM Dielectric -0.01931816 Eh
Nuclear Repulsion 1873.18528884 Eh
Dispersion correction -0.028179169 Eh

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