GENERAL INFO

Title: spiroxamine_CONF481_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433751
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 1.424692
O1 C5 1.419596
O2 C12 1.415908
O2 C5 1.409332
N3 C16 1.457768
N3 C18 1.458825
N3 C17 1.455465
C4 C7 1.531963
C4 H22 1.100272
C4 C6 1.531695
C4 C8 1.551307
C5 C10 1.526254
C5 C9 1.517086
C6 H24 1.094146
C6 H23 1.090875
C6 C9 1.527307
C7 C10 1.525273
C7 H25 1.094117
C7 H26 1.091034
C8 C15 1.531933
C8 C13 1.529686
C8 C14 1.531672
C9 H27 1.093214
C9 H28 1.093986
C10 H30 1.093844
C10 H29 1.094442
C11 H31 1.093783
C11 C12 1.528472
C11 C16 1.521101
C12 H33 1.089391
C12 H32 1.097079
C13 H36 1.091625
C13 H34 1.092445
C13 H35 1.091279
C14 H37 1.090692
C14 H38 1.092226
C14 H39 1.092936
C15 H42 1.090747
C15 H40 1.092285
C15 H41 1.092937
C16 H43 1.093865
C16 H44 1.098557
C17 H46 1.094396
C17 H45 1.101778
C17 C19 1.521769
C18 C20 1.524866
C18 H48 1.093190
C18 H47 1.092720
C19 H49 1.092905
C19 H50 1.093137
C19 C21 1.522011
C20 H52 1.091619
C20 H53 1.091041
C20 H51 1.090577
C21 H56 1.091797
C21 H54 1.091643
C21 H55 1.090427

Solvation input

CPCM Dielectric -0.01952143Eh

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 -912.30224754 Eh
Nuclear Repulsion 1881.35279519 Eh
Electronic Energy -2793.65504273 Eh
One Electron Energy -4976.18693720 Eh
Two Electron Energy 2182.53189447 Eh
Potential Energy -1820.09999868 Eh
Kinetic Energy 907.79775114 Eh
Virial Ratio 2.00496200
Dispersion correction -0.028482209 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.67019 -2.10632 -0.43613
y -13.31388 12.61129 -0.70259
z 1.28755 -0.67399 0.61356
μ [Debye] 2.61730

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30224754 Eh
Final Single Point Energy -912.33072975
CPCM Dielectric -0.01952143 Eh
Nuclear Repulsion 1881.35279519 Eh
Dispersion correction -0.028482209 Eh

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