Thiamethoxam_CONF46_octanol

Title:	Thiamethoxam_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352513
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_CONF46_octanol
Cl	-4.782906	0.480330	0.915527
S	-1.860181	-0.013064	0.799383
O	0.368144	2.113427	-1.181817
O	3.297327	-2.401982	1.536693
O	3.134914	-1.957329	-0.550716
N	1.022314	-0.078076	-0.830268
N	2.322676	1.590112	0.024884
N	2.519214	-0.465324	0.988601
N	-3.511928	-0.902254	-0.938417
N	2.979456	-1.652340	0.628745
C	0.643117	0.899233	-1.825011
C	1.967782	0.310614	0.040934
C	0.209591	-1.274427	-0.662149
C	1.529713	2.632184	-0.627979
C	-1.239365	-0.948543	-0.512928
C	3.453693	2.086468	0.784962
C	-2.268325	-1.318361	-1.317024
C	-3.435669	-0.217631	0.142729
H	1.446298	1.011771	-2.563013
H	-0.256864	0.570700	-2.339271
H	0.542197	-1.829520	0.212118
H	0.329256	-1.931763	-1.524710
H	1.240783	3.375994	0.117702
H	2.165995	3.115703	-1.380192
H	3.156812	2.373863	1.794672
H	3.851218	2.964647	0.275791
H	4.240601	1.341278	0.842837
H	-2.153951	-1.909152	-2.215052

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	1.702767
S2	C18	1.719071
S2	C15	1.727048
O3	C11	1.401276
O3	C14	1.387475
O4	N10	1.219580
O5	N10	1.228134
N6	C11	1.445143
N6	C13	1.456035
N6	C12	1.343124
N7	C14	1.463193
N7	C16	1.450271
N7	C12	1.327902
N8	N10	1.322999
N8	C12	1.343216
N9	C18	1.281952
N9	C17	1.364931
C11	H20	1.087365
C11	H19	1.096545
C13	H21	1.087703
C13	C15	1.492629
C13	H22	1.091065
C14	H23	1.092142
C14	H24	1.097483
C15	C17	1.357238
C16	H27	1.085303
C16	H26	1.090174
C16	H25	1.090985
C17	H28	1.081004

Solvation input


CPCM Dielectric	-0.04562530Eh
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	-1668.68180047	Eh
Nuclear Repulsion	1657.72305010	Eh
Electronic Energy	-3326.40485057	Eh
One Electron Energy	-5584.79871612	Eh
Two Electron Energy	2258.39386555	Eh
Potential Energy	-3332.90989650	Eh
Kinetic Energy	1664.22809603	Eh
Virial Ratio	2.00267614
Dispersion correction	-0.014013127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.83930	-21.03167	-0.19237
y	7.98096	-4.52390	3.45705
z	-7.57643	5.86334	-1.71309
μ [Debye]			9.81900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.68180047	Eh
Final Single Point Energy	-1668.6958136
CPCM Dielectric	-0.0456253	Eh
Nuclear Repulsion	1657.7230501	Eh
Dispersion correction	-0.014013127	Eh

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