Thiamethoxam_CONF29_water

Title:	Thiamethoxam_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352499
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_water
Cl	-3.951568	-2.222009	0.796523
S	-2.233484	-0.916325	-1.239012
O	1.199950	3.071979	0.731235
O	1.428904	-1.271959	1.098927
O	1.881166	-2.608048	-0.513771
N	0.898705	1.607059	-1.048732
N	2.652320	1.256883	0.384462
N	1.793700	-0.497150	-0.952841
N	-2.217536	-0.277761	1.234892
N	1.713300	-1.474034	-0.082743
C	0.954428	2.999734	-0.649074
C	1.775073	0.767031	-0.477766
C	-0.284936	1.070548	-1.698318
C	2.460665	2.561146	1.022709
C	-1.174580	0.347918	-0.733809
C	3.800124	0.517377	0.869245
C	-1.312339	0.529812	0.604212
C	-2.762751	-1.072244	0.389227
H	1.735501	3.523462	-1.209614
H	-0.004396	3.467898	-0.851228
H	0.009926	0.419560	-2.519605
H	-0.815447	1.908156	-2.151121
H	2.521504	2.426101	2.103197
H	3.264553	3.232404	0.700407
H	4.120496	-0.221952	0.140556
H	3.593529	0.031963	1.821834
H	4.621615	1.218133	1.009494
H	-0.764198	1.253697	1.188455

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	1.703272
S2	C18	1.719185
S2	C15	1.724766
O3	C11	1.403835
O3	C14	1.391154
O4	N10	1.232096
O5	N10	1.224725
N6	C13	1.452863
N6	C11	1.449957
N6	C12	1.341518
N7	C12	1.323992
N7	C14	1.464648
N7	C16	1.448909
N8	C12	1.350628
N8	N10	1.310663
N9	C18	1.282034
N9	C17	1.367228
C11	H20	1.085996
C11	H19	1.094793
C13	H22	1.089981
C13	C15	1.497978
C13	H21	1.088688
C14	H23	1.090593
C14	H24	1.095765
C15	C17	1.357337
C16	H25	1.086385
C16	H26	1.088914
C16	H27	1.088842
C17	H28	1.079726

Solvation input


CPCM Dielectric	-0.06296188Eh
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	-1668.68358199	Eh
Nuclear Repulsion	1697.30657142	Eh
Electronic Energy	-3365.99015342	Eh
One Electron Energy	-5665.41551484	Eh
Two Electron Energy	2299.42536142	Eh
Potential Energy	-3332.90233973	Eh
Kinetic Energy	1664.21875774	Eh
Virial Ratio	2.00268283
Dispersion correction	-0.015605812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.94177	-21.45743	1.48434
y	19.25728	-13.94585	5.31143
z	-0.66556	-0.71197	-1.37753
μ [Debye]			14.44854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.68358199	Eh
Final Single Point Energy	-1668.6991878
CPCM Dielectric	-0.06296188	Eh
Nuclear Repulsion	1697.30657142	Eh
Dispersion correction	-0.015605812	Eh

Report data

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