GENERAL INFO

Title: tri-allate_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365680
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 1.719981
Cl2 C16 1.708810
Cl3 C16 1.711491
S4 C13 1.799906
S4 C14 1.812271
O5 C13 1.218731
N6 C13 1.339652
N6 C8 1.476412
N6 C7 1.469395
C7 C10 1.521524
C7 C9 1.523033
C7 H17 1.090517
C8 H18 1.089298
C8 C12 1.523923
C8 C11 1.522307
C9 H21 1.090225
C9 H19 1.090662
C9 H20 1.089850
C10 H22 1.091376
C10 H24 1.090371
C10 H23 1.090268
C11 H27 1.088613
C11 H25 1.090472
C11 H26 1.090898
C12 H28 1.090662
C12 H29 1.087887
C12 H30 1.090612
C14 C15 1.498931
C14 H31 1.087219
C14 H32 1.092622
C15 C16 1.333304

Solvation input

CPCM Dielectric -0.02058644Eh

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 -2299.56613791 Eh
Nuclear Repulsion 1721.21534383 Eh
Electronic Energy -4020.78148174 Eh
One Electron Energy -6590.24174569 Eh
Two Electron Energy 2569.46026395 Eh
Potential Energy -4594.11835563 Eh
Kinetic Energy 2294.55221772 Eh
Virial Ratio 2.00218514
Dispersion correction -0.016950381 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.30353 -52.45709 1.84644
y -8.73372 9.36199 0.62827
z -6.46575 5.24015 -1.22559
μ [Debye] 5.85504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2299.56613791 Eh
Final Single Point Energy -2299.58308829
CPCM Dielectric -0.02058644 Eh
Nuclear Repulsion 1721.21534383 Eh
Dispersion correction -0.016950381 Eh

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