GENERAL INFO

Title: Spiropidion_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346897
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 1.733989
O2 C21 1.344516
O2 C12 1.355801
O3 C22 1.409892
O3 N8 1.418783
O4 C16 1.226215
O5 C28 1.447558
O5 C21 1.303260
O6 C21 1.199251
N7 C16 1.347595
N7 C17 1.442093
N7 C9 1.459491
N8 C14 1.455651
N8 C13 1.454334
C9 C12 1.503421
C9 C11 1.539478
C9 C10 1.539187
C10 H31 1.092122
C10 C13 1.527052
C10 H30 1.091976
C11 H32 1.092406
C11 H33 1.092066
C11 C14 1.525556
C12 C15 1.331302
C13 H35 1.090763
C13 H34 1.090519
C14 H37 1.090186
C14 H36 1.091175
C15 C18 1.467650
C15 C16 1.478210
C17 H38 1.091308
C17 H39 1.087447
C17 H40 1.087567
C18 C20 1.401966
C18 C19 1.401254
C19 C23 1.391637
C19 C25 1.500308
C20 C26 1.500312
C20 C24 1.390076
C22 H43 1.090324
C22 H42 1.094019
C22 H41 1.093669
C23 C27 1.382467
C23 H44 1.082299
C24 H45 1.082402
C24 C27 1.382779
C25 H47 1.088933
C25 H48 1.089906
C25 H46 1.091452
C26 H51 1.091124
C26 H49 1.089150
C26 H50 1.089367
C28 H52 1.087272
C28 H53 1.090304
C28 C29 1.508797
C29 H54 1.089730
C29 H56 1.088690
C29 H55 1.090296

Solvation input

CPCM Dielectric -0.04928052Eh

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 -1762.45515999 Eh
Nuclear Repulsion 3252.90788972 Eh
Electronic Energy -5015.36304971 Eh
One Electron Energy -8881.44602431 Eh
Two Electron Energy 3866.08297460 Eh
Potential Energy -3518.61897682 Eh
Kinetic Energy 1756.16381683 Eh
Virial Ratio 2.00358244
Dispersion correction -0.037956124 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.85113 32.77856 -2.07257
y -6.29390 4.90469 -1.38921
z 4.78979 -3.97996 0.80983
μ [Debye] 6.66770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1762.45515999 Eh
Final Single Point Energy -1762.49311612
CPCM Dielectric -0.04928052 Eh
Nuclear Repulsion 3252.90788972 Eh
Dispersion correction -0.037956124 Eh

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