Thiamethoxam_CONF5_gas

Title:	Thiamethoxam_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352532
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_CONF5_gas
Cl	-3.708306	-1.221161	1.853521
S	-1.220241	-0.994531	0.257555
O	0.549203	2.753324	-0.242479
O	1.853745	-1.114741	1.576294
O	2.973662	-2.525381	0.410622
N	0.903254	0.873766	-1.554979
N	2.365397	1.311227	0.146641
N	1.967826	-0.908625	-0.636949
N	-3.480352	-0.048654	-0.499952
N	2.302493	-1.532766	0.523150
C	0.710485	2.298038	-1.554151
C	1.751818	0.382746	-0.615830
C	-0.107143	0.004343	-2.137113
C	1.718319	2.577076	0.474527
C	-1.299986	-0.181144	-1.261657
C	3.597119	1.065779	0.860340
C	-2.573466	0.241597	-1.473791
C	-2.904796	-0.684585	0.452202
H	1.558901	2.797823	-2.041650
H	-0.198511	2.536048	-2.102321
H	0.362928	-0.947336	-2.376652
H	-0.428124	0.444636	-3.082223
H	1.455261	2.591793	1.536330
H	2.445640	3.381845	0.283343
H	3.430832	0.797727	1.903760
H	4.202664	1.972965	0.820998
H	4.167010	0.275657	0.377062
H	-2.901645	0.776160	-2.354962

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	1.702127
S2	C18	1.723856
S2	C15	1.725098
O3	C11	1.397777
O3	C14	1.382748
O4	N10	1.218701
O5	N10	1.203501
N6	C11	1.437258
N6	C13	1.454537
N6	C12	1.357631
N7	C14	1.458970
N7	C16	1.444559
N7	C12	1.349043
N8	C12	1.309483
N8	N10	1.359185
N9	C17	1.362002
N9	C18	1.281511
C11	H20	1.087848
C11	H19	1.098749
C13	H21	1.088135
C13	C15	1.491209
C13	H22	1.090926
C14	H23	1.094003
C14	H24	1.101454
C15	C17	1.358478
C16	H25	1.090059
C16	H26	1.091430
C16	H27	1.087486
C17	H28	1.081629

Total SCF energy

	Value	Units
Total Energy	-1668.65133503	Eh
Nuclear Repulsion	1701.06079242	Eh
Electronic Energy	-3369.71212745	Eh
One Electron Energy	-5672.14945728	Eh
Two Electron Energy	2302.43732984	Eh
Potential Energy	-3332.94457238	Eh
Kinetic Energy	1664.29323735	Eh
Virial Ratio	2.00261859
Dispersion correction	-0.014602478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.41554	-17.65251	0.76303
y	15.66382	-13.15923	2.50458
z	-9.17444	7.96747	-1.20697
μ [Debye]			7.32811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.65133503	Eh
Final Single Point Energy	-1668.6659375
Nuclear Repulsion	1701.06079242	Eh
Dispersion correction	-0.014602478	Eh

Report data

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