GENERAL INFO

Title: spiroxamine_CONF616_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433731
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 1.424120
O1 C5 1.419700
O2 C12 1.412085
O2 C5 1.409937
N3 C16 1.450066
N3 C18 1.459291
N3 C17 1.459195
C4 C7 1.531323
C4 H22 1.100134
C4 C6 1.531274
C4 C8 1.551009
C5 C10 1.525533
C5 C9 1.517371
C6 H23 1.090717
C6 C9 1.526065
C6 H24 1.094091
C7 H26 1.091227
C7 C10 1.526081
C7 H25 1.093362
C8 C13 1.531340
C8 C14 1.530136
C8 C15 1.532265
C9 H28 1.094181
C9 H27 1.093313
C10 H30 1.094028
C10 H29 1.094310
C11 C16 1.518300
C11 H31 1.095491
C11 C12 1.528818
C12 H32 1.097416
C12 H33 1.089692
C13 H34 1.092956
C13 H36 1.092271
C13 H35 1.090695
C14 H38 1.091791
C14 H37 1.091632
C14 H39 1.092454
C15 H41 1.090678
C15 H40 1.092116
C15 H42 1.092913
C16 H43 1.093608
C16 H44 1.102294
C17 C19 1.531453
C17 H45 1.094014
C17 H46 1.091151
C18 H47 1.091606
C18 H48 1.099449
C18 C20 1.520066
C19 C21 1.523249
C19 H49 1.092866
C19 H50 1.094340
C20 H51 1.090487
C20 H53 1.090998
C20 H52 1.090965
C21 H54 1.091397
C21 H56 1.089455
C21 H55 1.091869

Solvation input

CPCM Dielectric -0.02014059Eh

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 -912.30040267 Eh
Nuclear Repulsion 1938.79170905 Eh
Electronic Energy -2851.09211172 Eh
One Electron Energy -5091.19323672 Eh
Two Electron Energy 2240.10112500 Eh
Potential Energy -1820.09655112 Eh
Kinetic Energy 907.79614845 Eh
Virial Ratio 2.00496175
Dispersion correction -0.030916907 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.28048 -2.66077 -0.38029
y -17.41125 17.00275 -0.40850
z 2.31447 -1.51180 0.80267
μ [Debye] 2.48495

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30040267 Eh
Final Single Point Energy -912.33131958
CPCM Dielectric -0.02014059 Eh
Nuclear Repulsion 1938.79170905 Eh
Dispersion correction -0.030916907 Eh

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