GENERAL INFO

Title: tri-allate_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365695
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 1.720520
Cl2 C16 1.709790
Cl3 C16 1.713083
S4 C13 1.807724
S4 C14 1.814721
O5 C13 1.214954
N6 C13 1.340775
N6 C7 1.467147
N6 C8 1.475394
C7 C10 1.522225
C7 C9 1.524075
C7 H17 1.090263
C8 H18 1.089850
C8 C12 1.523771
C8 C11 1.523085
C9 H21 1.090503
C9 H19 1.090676
C9 H20 1.090243
C10 H24 1.090634
C10 H22 1.091417
C10 H23 1.090629
C11 H25 1.090636
C11 H26 1.091119
C11 H27 1.088481
C12 H30 1.090922
C12 H28 1.091050
C12 H29 1.088211
C14 H31 1.087219
C14 H32 1.092277
C14 C15 1.498273
C15 C16 1.333142

Solvation input

CPCM Dielectric -0.01621651Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2299.57832645 Eh
Nuclear Repulsion 1711.46782793 Eh
Electronic Energy -4011.04615438 Eh
One Electron Energy -6570.58052393 Eh
Two Electron Energy 2559.53436955 Eh
Potential Energy -4594.11345873 Eh
Kinetic Energy 2294.53513227 Eh
Virial Ratio 2.00219792
Dispersion correction -0.016757490 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.90470 -54.10590 1.79880
y -9.26626 9.76013 0.49388
z -5.28967 4.19139 -1.09829
μ [Debye] 5.50217

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2299.57832645 Eh
Final Single Point Energy -2299.59508394
CPCM Dielectric -0.01621651 Eh
Nuclear Repulsion 1711.46782793 Eh
Dispersion correction -0.016757490 Eh

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