Title: Spirodiclofen_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347037
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C21H24Cl2O4
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 C22 1.728543
Cl2 C27 1.727400
O3 C7 1.434553
O3 C15 1.337880
O4 C13 1.336539
O4 C18 1.363212
O5 C15 1.205534
O6 C18 1.196736
C7 C13 1.497956
C7 C9 1.529346
C7 C8 1.527619
C8 H28 1.092527
C8 H29 1.093396
C8 C10 1.525248
C9 H31 1.092607
C9 C11 1.524609
C9 H30 1.093075
C10 H33 1.093521
C10 C12 1.523554
C10 H32 1.091529
C11 H34 1.093492
C11 H35 1.091526
C11 C12 1.523714
C12 H36 1.091851
C12 H37 1.094822
C13 C14 1.339057
C14 C17 1.461632
C14 C15 1.468600
C16 C20 1.532918
C16 C19 1.545299
C16 C18 1.513268
C16 C21 1.526851
C17 C22 1.393254
C17 C23 1.394402
C19 H38 1.092737
C19 H39 1.092993
C19 C24 1.521080
C20 H41 1.090928
C20 H40 1.090404
C20 H42 1.089542
C21 H44 1.089224
C21 H43 1.090621
C21 H45 1.090649
C22 C25 1.385302
C23 C26 1.382668
C23 H46 1.081415
C24 H47 1.090283
C24 H49 1.091985
C24 H48 1.090287
C25 H50 1.081090
C25 C27 1.383982
C26 C27 1.385724
C26 H51 1.080959

Solvation input

CPCM Dielectric -0.03524525Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

Cl 2.3800
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2036.17411811 Eh
Nuclear Repulsion 3023.70261556 Eh
Electronic Energy -5059.87673366 Eh
One Electron Energy -8805.41518304 Eh
Two Electron Energy 3745.53844938 Eh
Potential Energy -4066.16081731 Eh
Kinetic Energy 2029.98669921 Eh
Virial Ratio 2.00304801
Dispersion correction -0.032810177 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -49.90343 47.83461 -2.06883
y -26.57258 23.36507 -3.20751
z -7.24268 7.49190 0.24922
μ [Debye] 9.72226

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2036.17411811 Eh
Final Single Point Energy -2036.20692828
CPCM Dielectric -0.03524525 Eh
Nuclear Repulsion 3023.70261556 Eh
Dispersion correction -0.032810177 Eh

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