Thiamethoxam_CONF32_octanol

Title:	Thiamethoxam_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352517
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_CONF32_octanol
Cl	-4.499561	-1.365971	-1.293043
S	-1.717458	-1.022147	-0.319370
O	1.626559	3.013252	0.416258
O	3.915336	-0.886256	0.694578
O	3.036658	-2.744273	0.090844
N	0.714598	0.918153	0.716232
N	2.453759	1.144679	-0.749733
N	1.788969	-0.985730	0.050328
N	-3.762047	-0.031804	0.860754
N	2.964274	-1.539985	0.274609
C	0.417901	2.312736	0.470995
C	1.713649	0.356952	0.023809
C	-0.104398	0.181239	1.658806
C	2.379106	2.603003	-0.673787
C	-1.464077	-0.089523	1.111132
C	3.378305	0.652044	-1.749970
C	-2.661986	0.340501	1.580692
C	-3.404986	-0.734573	-0.150197
H	-0.156896	2.433572	-0.455334
H	-0.167045	2.701706	1.302011
H	-0.209875	0.773918	2.569681
H	0.405337	-0.740624	1.929657
H	3.387716	2.998735	-0.546460
H	1.970261	2.974925	-1.621865
H	4.404925	0.648732	-1.385596
H	3.322809	1.308955	-2.618570
H	3.103091	-0.345381	-2.083088
H	-2.784891	0.947819	2.466726

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	1.703777
S2	C18	1.720194
S2	C15	1.726362
O3	C14	1.386661
O3	C11	1.398060
O4	N10	1.228110
O5	N10	1.220376
N6	C11	1.446732
N6	C13	1.449911
N6	C12	1.338842
N7	C14	1.462207
N7	C16	1.448430
N7	C12	1.329152
N8	C12	1.345054
N8	N10	1.318652
N9	C17	1.366403
N9	C18	1.281951
C11	H20	1.088139
C11	H19	1.096849
C13	H22	1.087668
C13	C15	1.490633
C13	H21	1.091827
C14	H23	1.090922
C14	H24	1.097421
C15	C17	1.356611
C16	H25	1.089370
C16	H26	1.090448
C16	H27	1.086999
C17	H28	1.081202

Solvation input


CPCM Dielectric	-0.04650146Eh
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	-1668.68453240	Eh
Nuclear Repulsion	1645.35635710	Eh
Electronic Energy	-3314.04088950	Eh
One Electron Energy	-5560.12341308	Eh
Two Electron Energy	2246.08252358	Eh
Potential Energy	-3332.93045659	Eh
Kinetic Energy	1664.24592419	Eh
Virial Ratio	2.00266704
Dispersion correction	-0.013714419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.76687	-19.42156	-0.65468
y	15.16799	-11.24302	3.92497
z	1.18388	-1.92432	-0.74044
μ [Debye]			10.28793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.6845324	Eh
Final Single Point Energy	-1668.69824682
CPCM Dielectric	-0.04650146	Eh
Nuclear Repulsion	1645.3563571	Eh
Dispersion correction	-0.013714419	Eh

Report data

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