penoxsulam_CONF29_gas

Title:	penoxsulam_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429752
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_CONF29_gas
S	-0.640879	0.859567	1.772030
F	-4.544505	-0.779091	-0.056715
F	-2.919616	-1.669119	0.992187
F	-3.744530	0.228793	1.648129
F	-0.067859	5.963351	0.033516
F	-1.618217	4.414459	-0.002208
O	0.458436	2.447793	-0.347700
O	-0.625608	2.183865	2.350226
O	-1.236512	-0.253628	2.453843
O	0.100537	-3.918864	-1.616417
O	4.964152	-1.921244	-0.368363
N	0.968186	0.497176	1.532777
N	2.721567	-1.830209	-0.176993
N	0.601196	-1.433804	0.191877
N	2.713949	-0.737437	0.604304
N	3.670806	-3.499235	-1.434883
C	-1.316714	0.957336	0.106375
C	-2.459693	0.265479	-0.323171
C	-0.630992	1.778074	-0.792015
C	-2.827118	0.347038	-1.658294
C	1.423961	-0.560827	0.785961
C	-1.006038	1.831405	-2.127607
C	-3.402704	-0.499288	0.590115
C	1.437775	-2.249883	-0.423151
C	-2.093165	1.104420	-2.555862
C	1.273294	-3.393798	-1.245643
C	3.809264	-2.459998	-0.691233
C	0.575563	3.829143	-0.614474
C	2.431149	-3.963648	-1.705901
C	-0.318656	4.653258	0.292515
C	-1.093434	-3.543867	-0.949673
C	6.125275	-2.549254	-0.892839
H	1.608860	1.264556	1.670416
H	-3.702145	-0.173273	-2.014296
H	-0.442450	2.431159	-2.829638
H	-2.386994	1.134577	-3.595940
H	1.617585	4.084437	-0.421371
H	0.361409	4.078103	-1.659042
H	2.376291	-4.840409	-2.338762
H	-0.160216	4.459186	1.352880
H	-1.365815	-2.509623	-1.156008
H	-1.023274	-3.676938	0.130386
H	-1.865320	-4.203426	-1.339269
H	6.211168	-3.580383	-0.549826
H	6.123691	-2.544311	-1.983047
H	6.964332	-1.967343	-0.523080

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	1.445098
S1	C17	1.800200
S1	O9	1.434870
S1	N12	1.666631
F2	C23	1.341785
F3	C23	1.327984
F4	C23	1.329037
F5	C30	1.358795
F6	C30	1.353789
O7	C28	1.411742
O7	C19	1.353807
O10	C26	1.337358
O10	C31	1.418005
O11	C32	1.420450
O11	C27	1.314636
N12	H33	1.009098
N12	C21	1.372893
N13	N15	1.343367
N13	C24	1.372895
N13	C27	1.357999
N14	C21	1.338644
N14	C24	1.320647
N15	C21	1.314633
N16	C29	1.351251
N16	C27	1.285379
C17	C19	1.396757
C17	C18	1.403416
C18	C20	1.387158
C18	C23	1.519286
C19	C22	1.388276
C20	C25	1.384898
C20	H34	1.078487
C22	H35	1.081750
C22	C25	1.376138
C24	C26	1.418481
C25	H36	1.081206
C26	C29	1.370108
C28	H37	1.090080
C28	H38	1.094973
C28	C30	1.517044
C29	H39	1.082697
C30	H40	1.089560
C31	H43	1.087479
C31	H41	1.089232
C31	H42	1.090485
C32	H46	1.085983
C32	H44	1.090075
C32	H45	1.090220

Total SCF energy

	Value	Units
Total Energy	-2165.58756819	Eh
Nuclear Repulsion	3910.24998204	Eh
Electronic Energy	-6075.83755023	Eh
One Electron Energy	-10761.39302293	Eh
Two Electron Energy	4685.55547270	Eh
Potential Energy	-4323.88444874	Eh
Kinetic Energy	2158.29688055	Eh
Virial Ratio	2.00337798
Dispersion correction	-0.027970853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.86259	-24.24321	1.61937
y	-13.34017	13.27801	-0.06216
z	-16.64241	14.31028	-2.33213
μ [Debye]			7.21846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58756819	Eh
Final Single Point Energy	-2165.61553904
Nuclear Repulsion	3910.24998204	Eh
Dispersion correction	-0.027970853	Eh

Report data

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