GENERAL INFO

Title: spiroxamine_CONF445_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433760
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 1.422002
O1 C5 1.423644
O2 C12 1.415636
O2 C5 1.411670
N3 C16 1.453717
N3 C18 1.458606
N3 C17 1.455789
C4 H22 1.100289
C4 C6 1.531077
C4 C7 1.531533
C4 C8 1.551495
C5 C9 1.523834
C5 C10 1.519538
C6 H23 1.090737
C6 H24 1.094397
C6 C9 1.525969
C7 C10 1.526094
C7 H26 1.091183
C7 H25 1.094088
C8 C14 1.529425
C8 C13 1.531718
C8 C15 1.531690
C9 H27 1.093889
C9 H28 1.094294
C10 H30 1.093673
C10 H29 1.094127
C11 H31 1.093540
C11 C12 1.518313
C11 C16 1.525951
C12 H33 1.095953
C12 H32 1.089617
C13 H35 1.092247
C13 H34 1.090737
C13 H36 1.092829
C14 H37 1.092463
C14 H38 1.091648
C14 H39 1.091251
C15 H42 1.090782
C15 H41 1.092156
C15 H40 1.092961
C16 H43 1.093472
C16 H44 1.098618
C17 C19 1.520399
C17 H46 1.093518
C17 H45 1.102149
C18 H48 1.092518
C18 H47 1.092571
C18 C20 1.524991
C19 H50 1.093123
C19 C21 1.521404
C19 H49 1.092965
C20 H51 1.091101
C20 H53 1.090873
C20 H52 1.090930
C21 H54 1.091551
C21 H56 1.090229
C21 H55 1.091587

Solvation input

CPCM Dielectric -0.01839834Eh

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 -912.30282453 Eh
Nuclear Repulsion 1859.70390443 Eh
Electronic Energy -2772.00672896 Eh
One Electron Energy -4933.07146637 Eh
Two Electron Energy 2161.06473741 Eh
Potential Energy -1820.10483644 Eh
Kinetic Energy 907.80201191 Eh
Virial Ratio 2.00495792
Dispersion correction -0.027988983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.13925 -0.55820 -0.41896
y -9.28007 9.10813 -0.17194
z -3.21654 2.92477 -0.29177
μ [Debye] 1.36932

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30282453 Eh
Final Single Point Energy -912.33081352
CPCM Dielectric -0.01839834 Eh
Nuclear Repulsion 1859.70390443 Eh
Dispersion correction -0.027988983 Eh

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