GENERAL INFO

Title: spiroxamine_CONF663_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433720
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 C5 1.413621
O1 C11 1.417736
O2 C5 1.419067
O2 C12 1.415442
N3 C18 1.455957
N3 C16 1.454726
N3 C17 1.454857
C4 H22 1.100230
C4 C7 1.532063
C4 C6 1.532328
C4 C8 1.551481
C5 C10 1.520187
C5 C9 1.521314
C6 H24 1.093940
C6 C9 1.525964
C6 H23 1.091062
C7 C10 1.526211
C7 H26 1.090910
C7 H25 1.094587
C8 C15 1.531633
C8 C13 1.530663
C8 C14 1.531766
C9 H28 1.094343
C9 H27 1.094011
C10 H29 1.094035
C10 H30 1.093718
C11 H31 1.099029
C11 C16 1.512045
C11 C12 1.516117
C12 H33 1.090292
C12 H32 1.097666
C13 H36 1.091227
C13 H34 1.092503
C13 H35 1.091858
C14 H38 1.090582
C14 H39 1.092234
C14 H37 1.092841
C15 H40 1.092935
C15 H42 1.092279
C15 H41 1.090708
C16 H43 1.100469
C16 H44 1.092186
C17 C19 1.524426
C17 H45 1.102427
C17 H46 1.092088
C18 H47 1.102415
C18 H48 1.092295
C18 C20 1.517699
C19 C21 1.521156
C19 H50 1.093574
C19 H49 1.093196
C20 H51 1.090548
C20 H53 1.090468
C20 H52 1.090462
C21 H55 1.091062
C21 H56 1.089231
C21 H54 1.092111

Solvation input

CPCM Dielectric -0.02178400Eh

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 -912.30300894 Eh
Nuclear Repulsion 1945.71204600 Eh
Electronic Energy -2858.01505494 Eh
One Electron Energy -5105.71154791 Eh
Two Electron Energy 2247.69649298 Eh
Potential Energy -1820.11771388 Eh
Kinetic Energy 907.81470494 Eh
Virial Ratio 2.00494408
Dispersion correction -0.030597088 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.98102 -4.87720 -0.89618
y -16.70718 16.79331 0.08614
z -3.46618 3.60084 0.13466
μ [Debye] 2.31386

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30300894 Eh
Final Single Point Energy -912.33360602
CPCM Dielectric -0.021784 Eh
Nuclear Repulsion 1945.712046 Eh
Dispersion correction -0.030597088 Eh

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