GENERAL INFO

Title: spiroxamine_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433709
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 1.421480
O1 C5 1.415370
O2 C12 1.413125
O2 C5 1.409867
N3 C18 1.460210
N3 C16 1.452683
N3 C17 1.459430
C4 H22 1.100170
C4 C7 1.531526
C4 C6 1.531806
C4 C8 1.551545
C5 C10 1.526849
C5 C9 1.516469
C6 H23 1.090747
C6 C9 1.527084
C6 H24 1.094247
C7 H26 1.091036
C7 C10 1.525283
C7 H25 1.094319
C8 C15 1.531631
C8 C13 1.530220
C8 C14 1.531630
C9 H27 1.093096
C9 H28 1.093844
C10 H30 1.093503
C10 H29 1.094397
C11 C12 1.535787
C11 H31 1.094331
C11 C16 1.520052
C12 H32 1.097158
C12 H33 1.089913
C13 H36 1.091681
C13 H34 1.092452
C13 H35 1.091293
C14 H37 1.093044
C14 H38 1.090696
C14 H39 1.092241
C15 H42 1.092874
C15 H41 1.092196
C15 H40 1.090734
C16 H44 1.102351
C16 H43 1.094379
C17 H46 1.102999
C17 C19 1.521045
C17 H45 1.089593
C18 H47 1.092645
C18 H48 1.091542
C18 C20 1.524454
C19 H50 1.092573
C19 C21 1.522342
C19 H49 1.093175
C20 H51 1.091148
C20 H53 1.090951
C20 H52 1.091036
C21 H54 1.091578
C21 H56 1.091688
C21 H55 1.090179

Solvation input

CPCM Dielectric -0.02050071Eh

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 -912.30368551 Eh
Nuclear Repulsion 1936.29420677 Eh
Electronic Energy -2848.59789228 Eh
One Electron Energy -5086.18760652 Eh
Two Electron Energy 2237.58971424 Eh
Potential Energy -1820.10809273 Eh
Kinetic Energy 907.80440722 Eh
Virial Ratio 2.00495622
Dispersion correction -0.030082595 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.59605 -4.02724 -0.43119
y -19.89874 19.60022 -0.29852
z 4.05851 -3.08292 0.97559
μ [Debye] 2.81534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30368551 Eh
Final Single Point Energy -912.33376811
CPCM Dielectric -0.02050071 Eh
Nuclear Repulsion 1936.29420677 Eh
Dispersion correction -0.030082595 Eh

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