Thiamethoxam_CONF44_octanol

Title:	Thiamethoxam_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352514
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_CONF44_octanol
Cl	-4.816158	0.548798	0.843827
S	-1.886480	0.073536	0.813563
O	0.390176	2.115425	-1.138592
O	3.392164	-2.399710	1.500926
O	3.110621	-1.983038	-0.579567
N	1.019618	-0.076379	-0.761516
N	2.399811	1.584046	-0.026382
N	2.615971	-0.457220	0.969274
N	-3.501741	-0.948277	-0.886481
N	3.034086	-1.657601	0.602313
C	0.613530	0.881387	-1.763841
C	2.023256	0.312045	0.041980
C	0.215831	-1.267670	-0.527007
C	1.584468	2.626571	-0.649966
C	-1.237034	-0.947567	-0.419192
C	3.590722	2.075698	0.638837
C	-2.249079	-1.379771	-1.213820
C	-3.449274	-0.187876	0.144400
H	1.384842	0.961464	-2.538658
H	-0.313728	0.557880	-2.229527
H	0.545263	-1.752600	0.390227
H	0.350518	-1.983530	-1.339639
H	1.340935	3.382438	0.099684
H	2.187053	3.094277	-1.438727
H	3.360448	2.450422	1.636830
H	4.003521	2.892856	0.047778
H	4.341629	1.296719	0.716466
H	-2.114851	-2.029470	-2.067451

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	1.703015
S2	C18	1.720012
S2	C15	1.727460
O3	C11	1.401311
O3	C14	1.387933
O4	N10	1.219201
O5	N10	1.228254
N6	C11	1.444603
N6	C13	1.456105
N6	C12	1.343044
N7	C14	1.463045
N7	C16	1.450002
N7	C12	1.328327
N8	N10	1.323025
N8	C12	1.342741
N9	C18	1.282060
N9	C17	1.364734
C11	H20	1.086889
C11	H19	1.096210
C13	H21	1.088577
C13	C15	1.491612
C13	H22	1.091314
C14	H23	1.092071
C14	H24	1.097270
C15	C17	1.357376
C16	H27	1.084756
C16	H26	1.089725
C16	H25	1.090612
C17	H28	1.081116

Solvation input


CPCM Dielectric	-0.04514262Eh
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	-1668.68179525	Eh
Nuclear Repulsion	1655.19868165	Eh
Electronic Energy	-3323.88047690	Eh
One Electron Energy	-5579.70071159	Eh
Two Electron Energy	2255.82023468	Eh
Potential Energy	-3332.91248122	Eh
Kinetic Energy	1664.23068597	Eh
Virial Ratio	2.00267457
Dispersion correction	-0.013967720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.20990	-21.42460	-0.21470
y	7.59468	-4.14870	3.44598
z	-7.44741	5.79099	-1.65642
μ [Debye]			9.73367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.68179525	Eh
Final Single Point Energy	-1668.69576297
CPCM Dielectric	-0.04514262	Eh
Nuclear Repulsion	1655.19868165	Eh
Dispersion correction	-0.013967720	Eh

Report data

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