penoxsulam_CONF6_gas

Title:	penoxsulam_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429746
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_CONF6_gas
S	-1.862093	1.242760	-1.373379
F	-4.592640	0.180394	-0.153554
F	-3.437829	-1.649365	-0.335668
F	-4.525970	-1.232393	1.445865
F	3.361113	3.166390	1.458883
F	2.329740	1.235977	1.525391
O	0.019749	2.468137	0.393742
O	-2.636484	0.204925	-1.990752
O	-2.162812	2.640212	-1.568021
O	0.483685	-3.874944	0.239404
O	4.417508	-0.326267	-0.810343
N	-0.288096	1.067628	-1.940086
N	2.250823	-0.911963	-0.909364
N	0.074213	-1.104408	-1.034481
N	1.838496	0.254202	-1.434307
N	3.766424	-2.390294	-0.021484
C	-1.732250	0.917237	0.398811
C	-2.594417	0.053919	1.092500
C	-0.729204	1.604113	1.103457
C	-2.405929	-0.140447	2.453062
C	0.535805	0.069898	-1.483259
C	-0.548604	1.376487	2.462876
C	-3.785927	-0.663874	0.481556
C	1.175938	-1.725320	-0.662554
C	-1.385929	0.506792	3.123617
C	1.437386	-2.992466	-0.083860
C	3.516899	-1.250013	-0.559350
C	1.089541	3.181108	0.965680
C	2.749923	-3.256884	0.197059
C	2.399649	2.417711	0.860436
C	-0.594953	-4.062624	-0.668648
C	5.755505	-0.620027	-0.431296
H	0.170533	1.951809	-2.108878
H	-3.055832	-0.798220	3.006620
H	0.238938	1.861456	3.017815
H	-1.245493	0.331837	4.181268
H	1.178454	4.098103	0.381004
H	0.897955	3.481043	1.999794
H	3.018122	-4.204366	0.647110
H	2.691233	2.206714	-0.168262
H	-1.261696	-3.202972	-0.700379
H	-1.141593	-4.930603	-0.307647
H	-0.234780	-4.270118	-1.679525
H	6.134078	-1.497507	-0.955080
H	6.336124	0.254486	-0.709465
H	5.834958	-0.790819	0.642206

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	N12	1.682051
S1	O9	1.442633
S1	O8	1.434550
S1	C17	1.806511
F2	C23	1.329263
F3	C23	1.326733
F4	C23	1.341927
F5	C30	1.357598
F6	C30	1.357773
O7	C19	1.345795
O7	C28	1.407088
O10	C26	1.338960
O10	C31	1.422407
O11	C27	1.314306
O11	C32	1.421340
N12	H33	1.010251
N12	C21	1.372213
N13	C27	1.356369
N13	C24	1.370344
N13	N15	1.343696
N14	C24	1.318203
N14	C21	1.339203
N15	C21	1.316574
N16	C29	1.353519
N16	C27	1.285225
C17	C19	1.405143
C17	C18	1.403515
C18	C20	1.387240
C18	C23	1.519268
C19	C22	1.390126
C20	H34	1.077713
C20	C25	1.381652
C22	H35	1.078598
C22	C25	1.376249
C24	C26	1.417357
C25	H36	1.081183
C26	C29	1.368059
C28	C30	1.519945
C28	H38	1.093644
C28	H37	1.091161
C29	H39	1.082681
C30	H40	1.089844
C31	H42	1.087439
C31	H43	1.093001
C31	H41	1.088372
C32	H44	1.089788
C32	H46	1.089903
C32	H45	1.085942

Total SCF energy

	Value	Units
Total Energy	-2165.58853205	Eh
Nuclear Repulsion	4013.90395643	Eh
Electronic Energy	-6179.49248848	Eh
One Electron Energy	-10968.60226346	Eh
Two Electron Energy	4789.10977497	Eh
Potential Energy	-4323.89985091	Eh
Kinetic Energy	2158.31131886	Eh
Virial Ratio	2.00337172
Dispersion correction	-0.029552367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.85984	-22.53799	2.32185
y	-6.53499	6.62602	0.09104
z	2.84186	-1.42860	1.41326
μ [Debye]			6.91284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58853205	Eh
Final Single Point Energy	-2165.61808442
Nuclear Repulsion	4013.90395643	Eh
Dispersion correction	-0.029552367	Eh

Report data

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