GENERAL INFO

Title: Spiropidion_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346894
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 1.733701
O2 C21 1.347606
O2 C12 1.352898
O3 C22 1.411377
O3 N8 1.413885
O4 C16 1.225674
O5 C28 1.449518
O5 C21 1.304374
O6 C21 1.198537
N7 C16 1.348598
N7 C17 1.442291
N7 C9 1.458454
N8 C14 1.454233
N8 C13 1.454463
C9 C12 1.501890
C9 C10 1.537738
C9 C11 1.538836
C10 H31 1.091616
C10 H30 1.092209
C10 C13 1.520497
C11 H32 1.091390
C11 H33 1.092401
C11 C14 1.520390
C12 C15 1.332209
C13 H34 1.096874
C13 H35 1.091240
C14 H36 1.091275
C14 H37 1.097494
C15 C18 1.468489
C15 C16 1.476156
C17 H38 1.087815
C17 H40 1.087608
C17 H39 1.091473
C18 C20 1.401087
C18 C19 1.403853
C19 C23 1.389144
C19 C25 1.499586
C20 C26 1.500741
C20 C24 1.392691
C22 H41 1.093609
C22 H42 1.093603
C22 H43 1.090263
C23 C27 1.383721
C23 H44 1.082312
C24 C27 1.381205
C24 H45 1.082276
C25 H46 1.090922
C25 H47 1.089859
C25 H48 1.088851
C26 H50 1.089427
C26 H51 1.089042
C26 H49 1.091476
C28 C29 1.504016
C28 H53 1.090034
C28 H52 1.090931
C29 H55 1.088466
C29 H56 1.089731
C29 H54 1.089665

Solvation input

CPCM Dielectric -0.05097731Eh

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 -1762.45638941 Eh
Nuclear Repulsion 3243.07619356 Eh
Electronic Energy -5005.53258296 Eh
One Electron Energy -8861.67504366 Eh
Two Electron Energy 3856.14246070 Eh
Potential Energy -3518.61987624 Eh
Kinetic Energy 1756.16348683 Eh
Virial Ratio 2.00358332
Dispersion correction -0.036941717 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -36.71821 34.33670 -2.38151
y -1.92864 1.27969 -0.64894
z -11.85831 10.27984 -1.57847
μ [Debye] 7.44721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1762.45638941 Eh
Final Single Point Energy -1762.49333112
CPCM Dielectric -0.05097731 Eh
Nuclear Repulsion 3243.07619356 Eh
Dispersion correction -0.036941717 Eh

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