GENERAL INFO

Title: spiroxamine_CONF321_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433776
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 1.407976
O1 C11 1.418889
O2 C5 1.417586
O2 C12 1.416753
N3 C18 1.460204
N3 C17 1.459648
N3 C16 1.452436
C4 C7 1.531492
C4 H22 1.100288
C4 C6 1.531217
C4 C8 1.550522
C5 C10 1.517088
C5 C9 1.526690
C6 H23 1.090681
C6 C9 1.525447
C6 H24 1.094799
C7 H26 1.091015
C7 C10 1.526565
C7 H25 1.094248
C8 C13 1.529609
C8 C15 1.531084
C8 C14 1.531716
C9 H27 1.093868
C9 H28 1.094145
C10 H29 1.093682
C10 H30 1.093197
C11 H31 1.096527
C11 C12 1.531777
C11 C16 1.513740
C12 H32 1.095039
C12 H33 1.092312
C13 H34 1.091290
C13 H36 1.092471
C13 H35 1.091725
C14 H37 1.092228
C14 H39 1.090681
C14 H38 1.092993
C15 H40 1.090601
C15 H41 1.092267
C15 H42 1.092850
C16 H43 1.092388
C16 H44 1.101557
C17 H45 1.093057
C17 H46 1.101418
C17 C19 1.522788
C18 C20 1.525076
C18 H48 1.090631
C18 H47 1.092462
C19 H49 1.092714
C19 H50 1.093091
C19 C21 1.521231
C20 H51 1.090481
C20 H53 1.090973
C20 H52 1.091130
C21 H54 1.091563
C21 H56 1.091572
C21 H55 1.090275

Solvation input

CPCM Dielectric -0.01971982Eh

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 -912.30392232 Eh
Nuclear Repulsion 1894.35392944 Eh
Electronic Energy -2806.65785176 Eh
One Electron Energy -5002.36262180 Eh
Two Electron Energy 2195.70477005 Eh
Potential Energy -1820.11479633 Eh
Kinetic Energy 907.81087401 Eh
Virial Ratio 2.00494932
Dispersion correction -0.028630141 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.85555 -1.28383 -0.42828
y -13.37815 13.23671 -0.14144
z -1.81544 1.59522 -0.22022
μ [Debye] 1.27579

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30392232 Eh
Final Single Point Energy -912.33255246
CPCM Dielectric -0.01971982 Eh
Nuclear Repulsion 1894.35392944 Eh
Dispersion correction -0.028630141 Eh

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