penoxsulam_CONF244_gas

Title:	penoxsulam_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429762
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF244_gas
S	-1.246544	1.274662	-0.942579
F	-3.778580	-0.699275	0.196886
F	-1.922171	-1.825530	0.132674
F	-3.202819	-1.936317	1.835752
F	0.878396	6.267343	0.368908
F	1.830324	4.504404	-0.519990
O	0.230677	2.840429	0.884198
O	-2.021990	0.246549	-1.572980
O	-1.519761	2.670377	-1.186701
O	0.423678	-4.252580	-2.678139
O	3.983955	-1.896953	0.638302
N	0.354108	1.029730	-1.363593
N	2.164224	-1.759695	-0.680084
N	0.421297	-1.296493	-1.917739
N	1.950807	-0.451142	-0.482462
N	3.214386	-3.788173	-0.421271
C	-1.269616	1.041775	0.855712
C	-1.989265	0.058854	1.551893
C	-0.553583	2.003393	1.582118
C	-2.033388	0.115810	2.940073
C	0.902727	-0.239953	-1.251003
C	-0.618051	2.051008	2.967135
C	-2.728392	-1.097796	0.901702
C	1.218113	-2.267689	-1.534587
C	-1.372627	1.112196	3.636753
C	1.273076	-3.653717	-1.833218
C	3.149145	-2.534587	-0.149679
C	0.353428	4.189253	1.275565
C	2.287415	-4.347559	-1.238251
C	0.679225	4.972033	0.020985
C	-0.963978	-3.972191	-2.520919
C	5.041659	-2.662793	1.198069
H	0.965777	1.776007	-1.053665
H	-2.587173	-0.623108	3.496619
H	-0.065233	2.801318	3.516970
H	-1.430521	1.137980	4.716147
H	-0.580799	4.566930	1.702374
H	1.155318	4.319416	2.010753
H	2.393325	-5.408854	-1.423857
H	-0.107890	4.916672	-0.731909
H	-1.483488	-4.644730	-3.199281
H	-1.207481	-2.941045	-2.773576
H	-1.296174	-4.175820	-1.499827
H	4.661860	-3.468391	1.826394
H	5.673723	-3.094917	0.422179
H	5.619545	-1.966818	1.798863

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O8	1.433785
S1	O9	1.443005
S1	C17	1.813455
S1	N12	1.673120
F2	C23	1.326077
F3	C23	1.330787
F4	C23	1.341882
F5	C30	1.355930
F6	C30	1.355124
O7	C28	1.409809
O7	C19	1.342678
O10	C26	1.339405
O10	C31	1.424403
O11	C32	1.420770
O11	C27	1.313164
N12	C21	1.387715
N12	H33	1.013471
N13	N15	1.340490
N13	C24	1.372355
N13	C27	1.360829
N14	C21	1.338876
N14	C24	1.313371
N15	C21	1.316711
N16	C27	1.284327
N16	C29	1.356335
C17	C19	1.401812
C17	C18	1.403102
C18	C20	1.390048
C18	C23	1.518847
C19	C22	1.387334
C20	H34	1.078156
C20	C25	1.383746
C22	H35	1.082077
C22	C25	1.378093
C24	C26	1.418899
C25	H36	1.081253
C26	C29	1.365389
C28	H38	1.095660
C28	C30	1.514219
C28	H37	1.094343
C29	H39	1.082596
C30	H40	1.090626
C31	H43	1.092908
C31	H42	1.089216
C31	H41	1.087370
C32	H46	1.085950
C32	H45	1.090065
C32	H44	1.089967

Total SCF energy

	Value	Units
Total Energy	-2165.58842915	Eh
Nuclear Repulsion	3875.91464567	Eh
Electronic Energy	-6041.50307482	Eh
One Electron Energy	-10692.75100446	Eh
Two Electron Energy	4651.24792964	Eh
Potential Energy	-4323.87695813	Eh
Kinetic Energy	2158.28852898	Eh
Virial Ratio	2.00338226
Dispersion correction	-0.026309754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.36640	-15.36334	1.00305
y	-12.25589	12.09680	-0.15909
z	6.56952	-3.88430	2.68522
μ [Debye]			7.29715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58842915	Eh
Final Single Point Energy	-2165.6147389
Nuclear Repulsion	3875.91464567	Eh
Dispersion correction	-0.026309754	Eh

Report data

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