Thiamethoxam_CONF22_water

Title:	Thiamethoxam_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352505
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_CONF22_water
Cl	-3.924842	-1.437417	-1.532346
S	-2.154557	0.400022	-0.028569
O	1.858215	3.260233	0.293811
O	2.056794	-2.778566	0.133329
O	1.236838	-1.328464	-1.219495
N	0.919558	1.254073	1.041688
N	2.578732	1.214353	-0.542965
N	2.078768	-0.705368	0.732829
N	-2.092832	-2.141702	0.235482
N	1.791148	-1.616226	-0.152774
C	0.721888	2.690894	0.861555
C	1.840656	0.580050	0.354972
C	-0.058631	0.553716	1.868031
C	2.223221	2.584157	-0.876624
C	-1.012692	-0.275659	1.076894
C	3.646159	0.581455	-1.292861
C	-1.141513	-1.626327	1.069970
C	-2.683466	-1.192506	-0.393839
H	-0.170024	2.867168	0.248040
H	0.574481	3.147064	1.839726
H	-0.586326	1.311790	2.447636
H	0.446885	-0.088361	2.587635
H	3.096544	3.077940	-1.294604
H	1.414908	2.595137	-1.615822
H	3.299211	0.226341	-2.262285
H	4.069104	-0.248678	-0.734468
H	4.436685	1.310873	-1.452652
H	-0.550153	-2.296196	1.677662

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	1.702115
S2	C18	1.717356
S2	C15	1.726977
O3	C14	1.400081
O3	C11	1.392020
O4	N10	1.226155
O5	N10	1.236107
N6	C11	1.461498
N6	C13	1.459519
N6	C12	1.332031
N7	C16	1.449933
N7	C14	1.453987
N7	C12	1.324155
N8	C12	1.360799
N8	N10	1.302567
N9	C17	1.366378
N9	C18	1.282913
C11	H20	1.089329
C11	H19	1.096805
C13	H21	1.090450
C13	H22	1.088871
C13	C15	1.491306
C14	H23	1.086840
C14	H24	1.095401
C15	C17	1.356815
C16	H27	1.087435
C16	H25	1.089156
C16	H26	1.086189
C17	H28	1.080611

Solvation input


CPCM Dielectric	-0.06391974Eh
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	-1668.68391847	Eh
Nuclear Repulsion	1701.51399441	Eh
Electronic Energy	-3370.19791288	Eh
One Electron Energy	-5673.46606538	Eh
Two Electron Energy	2303.26815250	Eh
Potential Energy	-3332.90365460	Eh
Kinetic Energy	1664.21973612	Eh
Virial Ratio	2.00268245
Dispersion correction	-0.015606725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.28958	-19.93494	0.35464
y	13.63870	-8.11103	5.52767
z	3.84849	-3.17429	0.67420
μ [Debye]			14.18302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.68391847	Eh
Final Single Point Energy	-1668.6995252
CPCM Dielectric	-0.06391974	Eh
Nuclear Repulsion	1701.51399441	Eh
Dispersion correction	-0.015606725	Eh

Report data

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