THIAMETHOXAM_7

Title:	THIAMETHOXAM_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285513
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C8H11ClN5O3S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

29
THIAMETHOXAM_7
Cl	4.366573	-0.736440	1.028377
S	2.437219	0.901037	-0.508188
O	-1.693500	2.732510	0.686559
O	-3.870871	-1.433911	0.252663
O	-2.370224	-2.832734	-0.420704
N	-1.145483	1.336992	-1.092563
N	-1.527462	0.425768	1.085589
N	-2.139530	-0.695545	-0.948137
N	2.180177	-1.620023	-0.162963
N	-2.846529	-1.742137	-0.295947
C	-0.765514	2.569593	-0.308557
C	-1.691822	0.250018	-0.224894
C	0.005107	0.810837	-1.972485
C	-1.531360	1.765750	1.681572
C	1.057897	0.119715	-1.189741
C	-1.585612	-0.678703	2.041179
C	1.117481	-1.213281	-0.909162
C	2.944019	-0.621220	0.117949
H	0.246745	2.416086	0.072992
H	-0.801973	3.418735	-0.986622
H	0.370256	1.680380	-2.518569
H	-0.466515	0.123604	-2.669500
H	-2.379079	1.855868	2.359386
H	-0.593818	1.915581	2.227532
H	-1.154454	-1.573860	1.599400
H	-2.606137	-0.876245	2.367814
H	-0.974504	-0.403606	2.899019
H	0.392072	-1.946070	-1.238611
H	-1.910175	1.582912	-1.722270

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.692872
S2	C15	1.725546
S2	C18	1.722254
O3	C14	1.396770
O3	C11	1.370385
O4	N10	1.202187
O5	N10	1.196592
N6	C13	1.541090
N6	C11	1.509419
N6	C12	1.494272
N6	H29	1.020667
N7	C14	1.466548
N7	C16	1.461639
N7	C12	1.332392
N8	N10	1.421462
N8	C12	1.271854
N9	C17	1.360726
N9	C18	1.288400
C11	H19	1.092617
C11	H20	1.087264
C13	C15	1.482803
C13	H21	1.089792
C13	H22	1.086530
C14	H24	1.095220
C14	H23	1.089119
C15	C17	1.363508
C16	H26	1.089580
C16	H27	1.088587
C16	H25	1.087369
C17	H28	1.082467

Total SCF energy

	Value	Units
Total Energy	-1668.97908802	Eh
Nuclear Repulsion	1708.52949236	Eh
Electronic Energy	-3377.50858038	Eh
One Electron Energy	-5664.45019572	Eh
Two Electron Energy	2286.94161535	Eh
Potential Energy	-3333.41251694	Eh
Kinetic Energy	1664.43342892	Eh
Virial Ratio	2.00273105
Dispersion correction	-0.016800019	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.77414	15.10597	-0.66817
y	8.90933	-5.60517	3.30416
z	0.81890	-1.15014	-0.33124
μ [Debye]			8.60977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.97908802	Eh
Final Single Point Energy	-1668.99584633
Nuclear Repulsion	1708.52949236	Eh
Zero point vibrational energy	0.21933572	Eh
Dispersion correction	-0.016800019	Eh


Total enthalpy	-1668.75912575	Eh
Final Gibbs free energy	-1668.8199924	Eh

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