GENERAL INFO

Title: tri-allate_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365692
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 1.719515
Cl2 C16 1.708813
Cl3 C16 1.711970
S4 C13 1.805093
S4 C14 1.812902
O5 C13 1.215263
N6 C13 1.340668
N6 C7 1.467604
N6 C8 1.475065
C7 C10 1.522517
C7 C9 1.523386
C7 H17 1.090354
C8 H18 1.089848
C8 C12 1.523346
C8 C11 1.522929
C9 H21 1.090640
C9 H19 1.090827
C9 H20 1.090398
C10 H24 1.090755
C10 H22 1.091298
C10 H23 1.090531
C11 H26 1.090862
C11 H27 1.091329
C11 H25 1.088544
C12 H28 1.090897
C12 H29 1.091129
C12 H30 1.088317
C14 H32 1.092505
C14 H31 1.087314
C14 C15 1.498831
C15 C16 1.333294

Solvation input

CPCM Dielectric -0.01618055Eh

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 -2299.57820464 Eh
Nuclear Repulsion 1715.08123518 Eh
Electronic Energy -4014.65943982 Eh
One Electron Energy -6577.83156458 Eh
Two Electron Energy 2563.17212476 Eh
Potential Energy -4594.12453421 Eh
Kinetic Energy 2294.54632957 Eh
Virial Ratio 2.00219297
Dispersion correction -0.016807969 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.33566 -53.53470 1.80095
y -9.29660 9.83736 0.54076
z -5.67655 4.61050 -1.06605
μ [Debye] 5.49423

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2299.57820464 Eh
Final Single Point Energy -2299.59501261
CPCM Dielectric -0.01618055 Eh
Nuclear Repulsion 1715.08123518 Eh
Dispersion correction -0.016807969 Eh

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