GENERAL INFO

Title: folpet_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400344
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H4Cl3NO2S
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 1.760265
Cl2 C16 1.768052
Cl3 C16 1.760284
S4 N7 1.675134
S4 C16 1.816180
O5 C10 1.196475
O6 C11 1.196480
N7 C10 1.412952
N7 C11 1.412977
C8 C9 1.386613
C8 C12 1.379534
C8 C10 1.474305
C9 C13 1.379543
C9 C11 1.474337
C12 H17 1.081854
C12 C14 1.391654
C13 H18 1.081855
C13 C15 1.391663
C14 H19 1.081890
C14 C15 1.392476
C15 H20 1.081891

Solvation input

CPCM Dielectric -0.01874297Eh

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 -2329.46366073 Eh
Nuclear Repulsion 1610.78782537 Eh
Electronic Energy -3940.25148610 Eh
One Electron Energy -6412.00471900 Eh
Two Electron Energy 2471.75323290 Eh
Potential Energy -4654.16614248 Eh
Kinetic Energy 2324.70248175 Eh
Virial Ratio 2.00204808
Dispersion correction -0.009438311 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.60897 -25.18888 2.42009
y -0.00172 0.00321 0.00149
z 0.35587 -1.00332 -0.64745
μ [Debye] 6.36772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2329.46366073 Eh
Final Single Point Energy -2329.47309904
CPCM Dielectric -0.01874297 Eh
Nuclear Repulsion 1610.78782537 Eh
Dispersion correction -0.009438311 Eh

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