GENERAL INFO

Title: spiroxamine_CONF194_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433811
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 1.420712
O1 C5 1.412334
O2 C12 1.414500
O2 C5 1.419795
N3 C18 1.453826
N3 C17 1.452828
N3 C16 1.448403
C4 H22 1.100197
C4 C6 1.532451
C4 C7 1.531671
C4 C8 1.551381
C5 C10 1.519870
C5 C9 1.521921
C6 H23 1.090888
C6 C9 1.526833
C6 H24 1.094293
C7 H26 1.091100
C7 C10 1.526002
C7 H25 1.094158
C8 C14 1.531701
C8 C13 1.530153
C8 C15 1.531456
C9 H27 1.094107
C9 H28 1.094370
C10 H30 1.093696
C10 H29 1.093941
C11 C12 1.517452
C11 C16 1.526862
C11 H31 1.095879
C12 H32 1.097945
C12 H33 1.090752
C13 H35 1.092457
C13 H36 1.091368
C13 H34 1.091463
C14 H37 1.092956
C14 H39 1.092290
C14 H38 1.090623
C15 H40 1.090659
C15 H41 1.092281
C15 H42 1.092933
C16 H44 1.095558
C16 H43 1.093686
C17 C19 1.529479
C17 H45 1.095191
C17 H46 1.094748
C18 H47 1.092757
C18 C20 1.519959
C18 H48 1.099060
C19 H50 1.092593
C19 H49 1.093552
C19 C21 1.522014
C20 H53 1.089664
C20 H52 1.090879
C20 H51 1.090597
C21 H55 1.090359
C21 H54 1.091708
C21 H56 1.091935

Solvation input

CPCM Dielectric -0.01931007Eh

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 -912.30152434 Eh
Nuclear Repulsion 1924.43427728 Eh
Electronic Energy -2836.73580162 Eh
One Electron Energy -5062.38971585 Eh
Two Electron Energy 2225.65391423 Eh
Potential Energy -1820.10512067 Eh
Kinetic Energy 907.80359634 Eh
Virial Ratio 2.00495474
Dispersion correction -0.030066779 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.20107 -4.52804 -0.32697
y -13.51139 13.49927 -0.01212
z -3.50219 3.00172 -0.50047
μ [Debye] 1.51984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30152434 Eh
Final Single Point Energy -912.33159112
CPCM Dielectric -0.01931007 Eh
Nuclear Repulsion 1924.43427728 Eh
Dispersion correction -0.030066779 Eh

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