Thiamethoxam_CONF28_water

Title:	Thiamethoxam_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352500
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H10ClN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Thiamethoxam_CONF28_water
Cl	-4.242036	-1.971920	-0.549520
S	-2.311525	-0.816042	1.379380
O	1.130569	3.011340	-0.753351
O	2.187463	-2.657862	0.302937
O	1.524097	-1.326149	-1.237671
N	1.002299	1.492826	1.002383
N	2.669714	1.245924	-0.548232
N	1.981063	-0.568884	0.802441
N	-2.286341	-0.288585	-1.120771
N	1.907029	-1.531678	-0.085265
C	0.988360	2.896195	0.638210
C	1.872631	0.700534	0.357691
C	-0.117653	0.909474	1.715686
C	2.383101	2.551730	-1.146323
C	-1.111648	0.275988	0.791988
C	3.831115	0.579211	-1.101942
C	-1.263645	0.418516	-0.549308
C	-2.905275	-0.967035	-0.226892
H	0.034327	3.330799	0.922245
H	1.793310	3.428284	1.155780
H	-0.588376	1.706422	2.291794
H	0.249467	0.186639	2.442446
H	3.184401	3.245898	-0.868964
H	2.369885	2.438194	-2.230909
H	4.605377	1.327326	-1.266806
H	3.606132	0.099027	-2.053093
H	4.227119	-0.153396	-0.404012
H	-0.651955	1.046759	-1.179073

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.703177
S2	C18	1.719142
S2	C15	1.725475
O3	C11	1.403540
O3	C14	1.390865
O4	N10	1.223779
O5	N10	1.231633
N6	C13	1.450308
N6	C11	1.449918
N6	C12	1.341951
N7	C12	1.324193
N7	C14	1.464578
N7	C16	1.449122
N8	C12	1.349438
N8	N10	1.311669
N9	C18	1.281559
N9	C17	1.368382
C11	H19	1.086156
C11	H20	1.094962
C13	H21	1.090232
C13	C15	1.497514
C13	H22	1.088783
C14	H23	1.095846
C14	H24	1.090592
C15	C17	1.357384
C16	H27	1.086572
C16	H26	1.088982
C16	H25	1.089191
C17	H28	1.079564

Solvation input


CPCM Dielectric	-0.06219456Eh
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	-1668.68416223	Eh
Nuclear Repulsion	1684.84961829	Eh
Electronic Energy	-3353.53378052	Eh
One Electron Energy	-5640.23941238	Eh
Two Electron Energy	2286.70563186	Eh
Potential Energy	-3332.90498648	Eh
Kinetic Energy	1664.22082424	Eh
Virial Ratio	2.00268194
Dispersion correction	-0.015291201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.80437	-22.43951	1.36486
y	18.32545	-13.07938	5.24607
z	-0.52704	1.94939	1.42235
μ [Debye]			14.24478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.68416223	Eh
Final Single Point Energy	-1668.69945343
CPCM Dielectric	-0.06219456	Eh
Nuclear Repulsion	1684.84961829	Eh
Dispersion correction	-0.015291201	Eh

Report data

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