THIAMETHOXAM_8

Title:	THIAMETHOXAM_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285512
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_8
Cl	4.366565	-0.736437	1.028390
S	2.437213	0.901039	-0.508179
O	-1.693500	2.732509	0.686558
O	-3.870874	-1.433908	0.252667
O	-2.370232	-2.832733	-0.420706
N	-1.145484	1.336991	-1.092565
N	-1.527460	0.425767	1.085588
N	-2.139534	-0.695544	-0.948138
N	2.180177	-1.620023	-0.162962
N	-2.846534	-1.742135	-0.295946
C	-0.765517	2.569594	-0.308560
C	-1.691823	0.250018	-0.224894
C	0.005106	0.810836	-1.972484
C	-1.531356	1.765749	1.681571
C	1.057896	0.119715	-1.189739
C	-1.585607	-0.678704	2.041178
C	1.117483	-1.213282	-0.909164
C	2.944015	-0.621219	0.117956
H	0.246743	2.416090	0.072987
H	-0.801981	3.418736	-0.986625
H	0.370256	1.680379	-2.518569
H	-0.466514	0.123602	-2.669499
H	-2.379071	1.855866	2.359389
H	-0.593811	1.915581	2.227527
H	-1.154451	-1.573861	1.599396
H	-2.606130	-0.876246	2.367816
H	-0.974495	-0.403609	2.899016
H	0.392077	-1.946072	-1.238617
H	-1.910177	1.582909	-1.722272

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	1.692871
S2	C15	1.725545
S2	C18	1.722255
O3	C14	1.396770
O3	C11	1.370384
O4	N10	1.202187
O5	N10	1.196592
N6	C13	1.541089
N6	C11	1.509420
N6	C12	1.494272
N6	H29	1.020667
N7	C14	1.466548
N7	C16	1.461639
N7	C12	1.332391
N8	N10	1.421463
N8	C12	1.271855
N9	C17	1.360726
N9	C18	1.288399
C11	H19	1.092617
C11	H20	1.087264
C13	C15	1.482803
C13	H21	1.089793
C13	H22	1.086529
C14	H24	1.095221
C14	H23	1.089118
C15	C17	1.363508
C16	H26	1.089579
C16	H27	1.088587
C16	H25	1.087370
C17	H28	1.082467

Total SCF energy

	Value	Units
Total Energy	-1668.97908801	Eh
Nuclear Repulsion	1708.52945822	Eh
Electronic Energy	-3377.50854622	Eh
One Electron Energy	-5664.45012861	Eh
Two Electron Energy	2286.94158239	Eh
Potential Energy	-3333.41251208	Eh
Kinetic Energy	1664.43342407	Eh
Virial Ratio	2.00273106
Dispersion correction	-0.016800033	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.77409	15.10592	-0.66816
y	8.90931	-5.60516	3.30415
z	0.81884	-1.15008	-0.33125
μ [Debye]			8.60975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1668.97908801	Eh
Final Single Point Energy	-1668.99584633
Nuclear Repulsion	1708.52945822	Eh
Zero point vibrational energy	0.21933571	Eh
Dispersion correction	-0.016800033	Eh


Total enthalpy	-1668.75912575	Eh
Final Gibbs free energy	-1668.81999242	Eh

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