GENERAL INFO

Title: tri-allate_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365681
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H16Cl3NOS
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 C15 1.720020
Cl2 C16 1.709724
Cl3 C16 1.711927
S4 C13 1.801084
S4 C14 1.813915
O5 C13 1.218384
N6 C13 1.339680
N6 C8 1.475997
N6 C7 1.468660
C7 C10 1.521791
C7 C9 1.523356
C7 H17 1.090401
C8 C12 1.524333
C8 H18 1.089260
C8 C11 1.522712
C9 H20 1.090061
C9 H21 1.090426
C9 H19 1.089775
C10 H24 1.091066
C10 H23 1.090218
C10 H22 1.090275
C11 H27 1.090533
C11 H25 1.090522
C11 H26 1.088287
C12 H29 1.090487
C12 H30 1.088052
C12 H28 1.090518
C14 H31 1.086933
C14 H32 1.092235
C14 C15 1.498542
C15 C16 1.332988

Solvation input

CPCM Dielectric -0.02031865Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2299.56625907 Eh
Nuclear Repulsion 1720.17201529 Eh
Electronic Energy -4019.73827437 Eh
One Electron Energy -6588.13827520 Eh
Two Electron Energy 2568.40000083 Eh
Potential Energy -4594.11587506 Eh
Kinetic Energy 2294.54961598 Eh
Virial Ratio 2.00218633
Dispersion correction -0.016919391 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.05222 -53.28377 1.76845
y -5.41701 5.62129 0.20428
z -3.78505 2.36797 -1.41708
μ [Debye] 5.78351

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2299.56625907 Eh
Final Single Point Energy -2299.58317847
CPCM Dielectric -0.02031865 Eh
Nuclear Repulsion 1720.17201529 Eh
Dispersion correction -0.016919391 Eh

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