GENERAL INFO

Title: isotianil_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400631
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H5Cl2N3OS
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 C14 1.696445
Cl2 C17 1.703438
S3 C9 1.709075
S3 N6 1.642704
O4 C10 1.217052
N5 C10 1.349875
N5 C8 1.402718
N5 H19 1.015007
N6 C17 1.292398
N7 C18 1.153574
C8 C12 1.386743
C8 C11 1.400001
C9 C14 1.362070
C9 C10 1.485675
C11 C13 1.392865
C11 C18 1.423318
C12 C15 1.386375
C12 H20 1.081661
C13 H21 1.081316
C13 C16 1.382985
C14 C17 1.422027
C15 C16 1.388078
C15 H22 1.081436
C16 H23 1.080871

Solvation input

CPCM Dielectric -0.03231958Eh

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 -1980.32580282 Eh
Nuclear Repulsion 1651.54602179 Eh
Electronic Energy -3631.87182461 Eh
One Electron Energy -6002.47725379 Eh
Two Electron Energy 2370.60542918 Eh
Potential Energy -3956.02576046 Eh
Kinetic Energy 1975.69995764 Eh
Virial Ratio 2.00234137
Dispersion correction -0.013366424 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.83908 -15.17165 1.66744
y -4.29009 3.42105 -0.86903
z 1.54437 0.98162 2.52600
μ [Debye] 8.00413

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1980.32580282 Eh
Final Single Point Energy -1980.33916924
CPCM Dielectric -0.03231958 Eh
Nuclear Repulsion 1651.54602179 Eh
Dispersion correction -0.013366424 Eh

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