Thiamethoxam_CONF29_octanol

Title:	Thiamethoxam_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352520
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_CONF29_octanol
Cl	-4.025720	-2.200141	0.774834
S	-2.230532	-0.946734	-1.234371
O	1.209820	3.071321	0.737746
O	1.529860	-1.308374	1.119298
O	2.015759	-2.608243	-0.512556
N	0.878043	1.590057	-1.010085
N	2.652678	1.246221	0.393896
N	1.777447	-0.506731	-0.938982
N	-2.330423	-0.223805	1.213105
N	1.791056	-1.495530	-0.066367
C	0.970485	2.985048	-0.640477
C	1.772083	0.749337	-0.467089
C	-0.296043	1.061212	-1.677948
C	2.454163	2.541229	1.046332
C	-1.207325	0.345913	-0.726496
C	3.838123	0.535928	0.825487
C	-1.406197	0.571949	0.598030
C	-2.833103	-1.050670	0.373948
H	1.769343	3.477841	-1.207217
H	0.026246	3.478031	-0.856604
H	0.007829	0.407473	-2.494532
H	-0.816583	1.902550	-2.136994
H	2.492091	2.394804	2.127310
H	3.274157	3.207248	0.749462
H	4.146052	-0.193223	0.080285
H	3.686018	0.038953	1.783081
H	4.649020	1.256022	0.933955
H	-0.890124	1.321634	1.180604

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	1.704209
S2	C18	1.720635
S2	C15	1.725058
O3	C11	1.401507
O3	C14	1.387304
O4	N10	1.228435
O5	N10	1.219716
N6	C13	1.450585
N6	C11	1.446083
N6	C12	1.341999
N7	C12	1.328020
N7	C14	1.463601
N7	C16	1.447780
N8	C12	1.341797
N8	N10	1.318850
N9	C18	1.280850
N9	C17	1.365919
C11	H20	1.086890
C11	H19	1.096455
C13	H22	1.090658
C13	C15	1.499116
C13	H21	1.089276
C14	H23	1.091509
C14	H24	1.097316
C15	C17	1.358312
C16	H25	1.087110
C16	H26	1.089544
C16	H27	1.089887
C17	H28	1.080625

Solvation input


CPCM Dielectric	-0.04997328Eh
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	-1668.68148937	Eh
Nuclear Repulsion	1689.66959074	Eh
Electronic Energy	-3358.35108011	Eh
One Electron Energy	-5649.97467134	Eh
Two Electron Energy	2291.62359123	Eh
Potential Energy	-3332.91049643	Eh
Kinetic Energy	1664.22900706	Eh
Virial Ratio	2.00267540
Dispersion correction	-0.015298061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.14360	-21.77306	1.37054
y	19.27499	-14.36547	4.90952
z	-0.72132	-0.58654	-1.30786
μ [Debye]			13.37583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.68148937	Eh
Final Single Point Energy	-1668.69678743
CPCM Dielectric	-0.04997328	Eh
Nuclear Repulsion	1689.66959074	Eh
Dispersion correction	-0.015298061	Eh

Report data

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