GENERAL INFO

Title: Thiacloprid_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352549
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9ClN4S
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 1.735420
S2 C9 1.821039
S2 C10 1.751727
N3 C10 1.330351
N3 C7 1.454861
N3 C8 1.447153
N4 C16 1.307800
N4 C10 1.296946
N5 C13 1.329624
N5 C15 1.308189
N6 C16 1.160156
C7 C9 1.518396
C7 H18 1.093056
C7 H17 1.088963
C8 H20 1.091397
C8 C11 1.506735
C8 H19 1.091102
C9 H21 1.087231
C9 H22 1.088859
C11 C13 1.386515
C11 C12 1.391241
C12 C14 1.381551
C12 H23 1.083486
C13 H24 1.084119
C14 C15 1.386159
C14 H25 1.080605

Solvation input

CPCM Dielectric -0.04305668Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1463.95661995 Eh
Nuclear Repulsion 1243.42125499 Eh
Electronic Energy -2707.37787494 Eh
One Electron Energy -4475.44182706 Eh
Two Electron Energy 1768.06395212 Eh
Potential Energy -2924.00767183 Eh
Kinetic Energy 1460.05105188 Eh
Virial Ratio 2.00267495
Dispersion correction -0.011438745 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.12125 10.96655 -0.15469
y 13.14069 -8.39150 4.74919
z -9.50547 6.53700 -2.96847
μ [Debye] 14.24101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.95661995 Eh
Final Single Point Energy -1463.9680587
CPCM Dielectric -0.04305668 Eh
Nuclear Repulsion 1243.42125499 Eh
Dispersion correction -0.011438745 Eh

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