GENERAL INFO

Title: captan_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400398
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl3NO2S
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 C16 1.763781
Cl2 C16 1.767318
Cl3 C16 1.760037
S4 N7 1.682397
S4 C16 1.813424
O5 C12 1.197104
O6 C13 1.196968
N7 C13 1.405293
N7 C12 1.405849
C8 H17 1.089292
C8 C9 1.532279
C8 C12 1.504903
C8 C10 1.538532
C9 H18 1.097139
C9 C11 1.525588
C9 C13 1.507279
C10 H20 1.090717
C10 H19 1.096639
C10 C14 1.494485
C11 H22 1.094200
C11 H21 1.092629
C11 C15 1.492911
C14 H23 1.084418
C14 C15 1.327523
C15 H24 1.084715

Solvation input

CPCM Dielectric -0.02202163Eh

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 -2331.87137015 Eh
Nuclear Repulsion 1724.73816041 Eh
Electronic Energy -4056.60953056 Eh
One Electron Energy -6642.32326980 Eh
Two Electron Energy 2585.71373924 Eh
Potential Energy -4658.84309387 Eh
Kinetic Energy 2326.97172372 Eh
Virial Ratio 2.00210559
Dispersion correction -0.013597067 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.85753 -32.03973 1.81780
y 1.86334 -1.84755 0.01578
z -4.86578 4.40598 -0.45980
μ [Debye] 4.76616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2331.87137015 Eh
Final Single Point Energy -2331.88496721
CPCM Dielectric -0.02202163 Eh
Nuclear Repulsion 1724.73816041 Eh
Dispersion correction -0.013597067 Eh

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