GENERAL INFO

Title: spiroxamine_CONF441_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433762
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 1.407924
O1 C11 1.418580
O2 C5 1.419094
O2 C12 1.417827
N3 C18 1.457544
N3 C17 1.457382
N3 C16 1.449538
C4 C7 1.531670
C4 H22 1.100261
C4 C6 1.532265
C4 C8 1.551663
C5 C10 1.517644
C5 C9 1.525639
C6 H24 1.094031
C6 H23 1.090940
C6 C9 1.525331
C7 H26 1.090680
C7 C10 1.526258
C7 H25 1.094368
C8 C15 1.531607
C8 C13 1.530341
C8 C14 1.531585
C9 H27 1.094144
C9 H28 1.094141
C10 H29 1.093772
C10 H30 1.093358
C11 C12 1.527439
C11 C16 1.523871
C11 H31 1.097603
C12 H32 1.096678
C12 H33 1.092543
C13 H36 1.091148
C13 H34 1.092461
C13 H35 1.091701
C14 H38 1.090672
C14 H39 1.092274
C14 H37 1.092932
C15 H41 1.092700
C15 H40 1.092012
C15 H42 1.090396
C16 H44 1.093178
C16 H43 1.092939
C17 H45 1.094214
C17 H46 1.101060
C17 C19 1.522151
C18 H48 1.093021
C18 H47 1.102074
C18 C20 1.518399
C19 H50 1.092812
C19 H49 1.092043
C19 C21 1.520712
C20 H53 1.090239
C20 H51 1.090315
C20 H52 1.090728
C21 H54 1.090202
C21 H56 1.089686
C21 H55 1.091925

Solvation input

CPCM Dielectric -0.01984482Eh

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 -912.30314988 Eh
Nuclear Repulsion 1937.41896837 Eh
Electronic Energy -2849.72211825 Eh
One Electron Energy -5088.35861902 Eh
Two Electron Energy 2238.63650077 Eh
Potential Energy -1820.09939948 Eh
Kinetic Energy 907.79624961 Eh
Virial Ratio 2.00496466
Dispersion correction -0.030028757 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.04335 -4.08399 -0.04064
y -12.72385 12.83099 0.10714
z -4.28736 3.55162 -0.73575
μ [Debye] 1.89266

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30314988 Eh
Final Single Point Energy -912.33317863
CPCM Dielectric -0.01984482 Eh
Nuclear Repulsion 1937.41896837 Eh
Dispersion correction -0.030028757 Eh

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