GENERAL INFO

Title: spiroxamine_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433739
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 1.422627
O1 C5 1.419184
O2 C12 1.415230
O2 C5 1.409431
N3 C18 1.458859
N3 C16 1.451389
N3 C17 1.456798
C4 H22 1.100182
C4 C6 1.531764
C4 C7 1.531651
C4 C8 1.550940
C5 C9 1.516938
C5 C10 1.526795
C6 H23 1.090770
C6 H24 1.094001
C6 C9 1.526630
C7 H25 1.093835
C7 H26 1.090947
C7 C10 1.526136
C8 C14 1.530313
C8 C13 1.531768
C8 C15 1.531691
C9 H28 1.093995
C9 H27 1.093140
C10 H30 1.093841
C10 H29 1.094402
C11 C12 1.529603
C11 H31 1.094570
C11 C16 1.519553
C12 H33 1.089647
C12 H32 1.096589
C13 H35 1.092912
C13 H34 1.092254
C13 H36 1.090543
C14 H39 1.091525
C14 H37 1.091042
C14 H38 1.092498
C15 H40 1.092984
C15 H42 1.090649
C15 H41 1.092240
C16 H44 1.101093
C16 H43 1.092603
C17 C19 1.524746
C17 H46 1.101172
C17 H45 1.093683
C18 H47 1.092641
C18 H48 1.092521
C18 C20 1.524812
C19 H49 1.092977
C19 C21 1.519646
C19 H50 1.092996
C20 H51 1.090850
C20 H52 1.090818
C20 H53 1.090991
C21 H56 1.090754
C21 H54 1.091613
C21 H55 1.089584

Solvation input

CPCM Dielectric -0.01948501Eh

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 -912.30151807 Eh
Nuclear Repulsion 1899.81496847 Eh
Electronic Energy -2812.11648653 Eh
One Electron Energy -5013.06374597 Eh
Two Electron Energy 2200.94725944 Eh
Potential Energy -1820.10733353 Eh
Kinetic Energy 907.80581546 Eh
Virial Ratio 2.00495227
Dispersion correction -0.029345539 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.68645 -3.19701 -0.51056
y -12.42222 11.65970 -0.76252
z -2.08142 1.97990 -0.10152
μ [Debye] 2.34676

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30151807 Eh
Final Single Point Energy -912.33086361
CPCM Dielectric -0.01948501 Eh
Nuclear Repulsion 1899.81496847 Eh
Dispersion correction -0.029345539 Eh

Report data Creative Commons License
This HTML file Creative Commons License