GENERAL INFO

Title: spiroxamine_CONF309_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433780
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 1.420261
O1 C5 1.408339
O2 C12 1.416610
O2 C5 1.418449
N3 C17 1.457572
N3 C16 1.450982
N3 C18 1.457511
C4 H22 1.100299
C4 C6 1.531212
C4 C7 1.531640
C4 C8 1.550676
C5 C10 1.516976
C5 C9 1.526297
C6 H23 1.091124
C6 C9 1.526043
C6 H24 1.094580
C7 H25 1.094431
C7 H26 1.091053
C7 C10 1.526659
C8 C15 1.529776
C8 C14 1.531441
C8 C13 1.531728
C9 H27 1.094014
C9 H28 1.094368
C10 H30 1.093319
C10 H29 1.093827
C11 C12 1.528214
C11 H31 1.097284
C11 C16 1.522056
C12 H33 1.091955
C12 H32 1.095904
C13 H35 1.093107
C13 H36 1.092416
C13 H34 1.090740
C14 H39 1.090742
C14 H38 1.092367
C14 H37 1.093191
C15 H42 1.091505
C15 H41 1.092531
C15 H40 1.091420
C16 H43 1.094019
C16 H44 1.093426
C17 H45 1.093210
C17 C19 1.522599
C17 H46 1.101844
C18 C20 1.517433
C18 H47 1.091628
C18 H48 1.101040
C19 H49 1.092773
C19 H50 1.092842
C19 C21 1.520993
C20 H51 1.090744
C20 H53 1.090763
C20 H52 1.089561
C21 H55 1.091729
C21 H56 1.090400
C21 H54 1.091487

Solvation input

CPCM Dielectric -0.02031717Eh

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 -912.30449307 Eh
Nuclear Repulsion 1910.51482090 Eh
Electronic Energy -2822.81931397 Eh
One Electron Energy -5034.48569374 Eh
Two Electron Energy 2211.66637977 Eh
Potential Energy -1820.11046043 Eh
Kinetic Energy 907.80596736 Eh
Virial Ratio 2.00495538
Dispersion correction -0.028965775 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.94941 -4.04995 -0.10053
y -15.92036 15.67037 -0.24999
z -2.16783 1.40574 -0.76209
μ [Debye] 2.05459

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30449307 Eh
Final Single Point Energy -912.33345885
CPCM Dielectric -0.02031717 Eh
Nuclear Repulsion 1910.5148209 Eh
Dispersion correction -0.028965775 Eh

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