GENERAL INFO

Title: Spiropidion_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346887
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C21H27ClN2O5
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
Cl1 C27 1.733530
O2 C12 1.352011
O2 C21 1.349120
O3 C22 1.410430
O3 N8 1.420357
O4 C16 1.225954
O5 C21 1.304471
O5 C28 1.448842
O6 C21 1.198264
N7 C16 1.349610
N7 C17 1.440733
N7 C9 1.458638
N8 C13 1.455308
N8 C14 1.455369
C9 C11 1.539671
C9 C12 1.501510
C9 C10 1.539012
C10 H31 1.092147
C10 H30 1.091720
C10 C13 1.526219
C11 H33 1.091916
C11 C14 1.526043
C11 H32 1.092135
C12 C15 1.332257
C13 H34 1.090254
C13 H35 1.090938
C14 H36 1.090844
C14 H37 1.090870
C15 C18 1.468112
C15 C16 1.476158
C17 H38 1.086891
C17 H40 1.088888
C17 H39 1.091223
C18 C20 1.401132
C18 C19 1.403347
C19 C23 1.389150
C19 C25 1.499655
C20 C24 1.392625
C20 C26 1.501282
C22 H43 1.093788
C22 H41 1.093708
C22 H42 1.090370
C23 C27 1.384058
C23 H44 1.082340
C24 C27 1.381424
C24 H45 1.082315
C25 H48 1.091042
C25 H46 1.090221
C25 H47 1.088818
C26 H49 1.088855
C26 H51 1.089611
C26 H50 1.091275
C28 C29 1.504132
C28 H53 1.090304
C28 H52 1.091334
C29 H56 1.088773
C29 H54 1.089464
C29 H55 1.089578

Solvation input

CPCM Dielectric -0.04794449Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1762.45522432 Eh
Nuclear Repulsion 3254.85197402 Eh
Electronic Energy -5017.30719835 Eh
One Electron Energy -8885.36294788 Eh
Two Electron Energy 3868.05574954 Eh
Potential Energy -3518.61534550 Eh
Kinetic Energy 1756.16012118 Eh
Virial Ratio 2.00358458
Dispersion correction -0.037618782 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.51032 34.30856 -2.20176
y -3.60894 2.24273 -1.36621
z -10.77323 9.46521 -1.30802
μ [Debye] 7.37787

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1762.45522432 Eh
Final Single Point Energy -1762.4928431
CPCM Dielectric -0.04794449 Eh
Nuclear Repulsion 3254.85197402 Eh
Dispersion correction -0.037618782 Eh

Report data Creative Commons License
This HTML file Creative Commons License