GENERAL INFO

Title: spiroxamine_CONF536_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433744
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 1.425310
O1 C5 1.418367
O2 C12 1.414780
O2 C5 1.408842
N3 C17 1.458139
N3 C16 1.451617
N3 C18 1.456608
C4 C7 1.531652
C4 H22 1.100231
C4 C6 1.531708
C4 C8 1.551387
C5 C10 1.526215
C5 C9 1.517223
C6 H23 1.090928
C6 C9 1.526240
C6 H24 1.094016
C7 C10 1.526179
C7 H26 1.090811
C7 H25 1.094125
C8 C13 1.531769
C8 C14 1.529675
C8 C15 1.532035
C9 H27 1.093160
C9 H28 1.094011
C10 H30 1.094067
C10 H29 1.094418
C11 C12 1.531498
C11 H31 1.095688
C11 C16 1.531913
C12 H33 1.089857
C12 H32 1.096409
C13 H36 1.092137
C13 H35 1.090623
C13 H34 1.092863
C14 H39 1.092495
C14 H37 1.091477
C14 H38 1.091399
C15 H41 1.090569
C15 H40 1.092178
C15 H42 1.092906
C16 H43 1.094889
C16 H44 1.091619
C17 H45 1.092295
C17 H46 1.102669
C17 C19 1.521413
C18 H48 1.101799
C18 H47 1.092196
C18 C20 1.519005
C19 H50 1.092655
C19 C21 1.521700
C19 H49 1.093217
C20 H52 1.090374
C20 H53 1.089803
C20 H51 1.090513
C21 H54 1.091534
C21 H55 1.091365
C21 H56 1.090267

Solvation input

CPCM Dielectric -0.02091727Eh

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 -912.30324027 Eh
Nuclear Repulsion 1881.72480848 Eh
Electronic Energy -2794.02804876 Eh
One Electron Energy -4976.69527834 Eh
Two Electron Energy 2182.66722958 Eh
Potential Energy -1820.10203100 Eh
Kinetic Energy 907.79879073 Eh
Virial Ratio 2.00496195
Dispersion correction -0.028460104 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.45124 -1.83318 -0.38194
y -10.29045 10.46916 0.17871
z 1.69098 -1.43641 0.25457
μ [Debye] 1.25200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30324027 Eh
Final Single Point Energy -912.33170038
CPCM Dielectric -0.02091727 Eh
Nuclear Repulsion 1881.72480848 Eh
Dispersion correction -0.028460104 Eh

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