Thiamethoxam_CONF31_water

Title:	Thiamethoxam_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352497
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_CONF31_water
Cl	-3.617269	-2.443130	-0.679019
S	-1.836731	-1.131262	1.294226
O	1.179824	3.157263	-0.643355
O	1.619513	-2.608812	0.261857
O	1.086057	-1.164484	-1.227594
N	0.998409	1.611611	1.084010
N	2.558466	1.255181	-0.557432
N	1.765119	-0.522723	0.789582
N	-2.326408	-0.161254	-1.017678
N	1.494753	-1.445124	-0.099611
C	1.090422	3.019421	0.751284
C	1.761330	0.764933	0.376933
C	-0.162040	1.087805	1.792211
C	2.369929	2.602902	-1.101938
C	-1.098467	0.367594	0.870990
C	3.595920	0.482546	-1.210769
C	-1.475180	0.703185	-0.389375
C	-2.589867	-1.153966	-0.248990
H	0.192051	3.527180	1.089045
H	1.961105	3.467387	1.241097
H	-0.664259	1.932779	2.261883
H	0.162733	0.439335	2.604249
H	3.240852	3.212787	-0.837528
H	2.304271	2.527250	-2.187562
H	4.435631	1.144435	-1.417279
H	3.247965	0.060183	-2.152335
H	3.953629	-0.311505	-0.561519
H	-1.136990	1.584025	-0.915326

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	1.703650
S2	C18	1.717337
S2	C15	1.723581
O3	C14	1.390670
O3	C11	1.404283
O4	N10	1.224906
O5	N10	1.232127
N6	C11	1.449518
N6	C13	1.456902
N6	C12	1.341220
N7	C12	1.322425
N7	C14	1.465737
N7	C16	1.449181
N8	C12	1.352165
N8	N10	1.309422
N9	C17	1.366239
N9	C18	1.282875
C11	H19	1.085805
C11	H20	1.094842
C13	H21	1.089402
C13	C15	1.498081
C13	H22	1.088759
C14	H23	1.095618
C14	H24	1.090236
C15	C17	1.357591
C16	H27	1.086277
C16	H26	1.089041
C16	H25	1.088971
C17	H28	1.080220

Solvation input


CPCM Dielectric	-0.06417667Eh
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	-1668.68271841	Eh
Nuclear Repulsion	1717.98903193	Eh
Electronic Energy	-3386.67175034	Eh
One Electron Energy	-5707.14934252	Eh
Two Electron Energy	2320.47759218	Eh
Potential Energy	-3332.91074720	Eh
Kinetic Energy	1664.22802879	Eh
Virial Ratio	2.00267673
Dispersion correction	-0.016088795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.65679	-19.74181	1.91498
y	20.08358	-14.83657	5.24701
z	-0.07170	1.47635	1.40465
μ [Debye]			14.63937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.68271841	Eh
Final Single Point Energy	-1668.69880721
CPCM Dielectric	-0.06417667	Eh
Nuclear Repulsion	1717.98903193	Eh
Dispersion correction	-0.016088795	Eh

Report data

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