penoxsulam_CONF251_gas

Title:	penoxsulam_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429760
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_CONF251_gas
S	-1.736586	0.504237	1.686301
F	-3.885746	0.237828	-2.351462
F	-2.226609	-0.895343	-1.620366
F	-3.876337	-0.394937	-0.318311
F	3.511854	2.930962	1.194580
F	2.158894	3.675569	-0.352740
O	-0.052670	3.030880	1.388562
O	-0.645923	0.765113	2.587321
O	-3.101541	0.586994	2.139679
O	1.347827	-5.195962	-0.387302
O	3.097258	-0.100455	-0.606035
N	-1.551305	-1.046123	1.110781
N	1.532741	-1.638684	-0.137832
N	-0.192616	-2.856824	0.432199
N	0.627262	-0.750635	0.297573
N	3.550044	-2.327991	-0.990150
C	-1.585367	1.552567	0.221141
C	-2.359857	1.347380	-0.942342
C	-0.830908	2.732147	0.327336
C	-2.392620	2.323218	-1.924409
C	-0.370191	-1.540555	0.625272
C	-0.914986	3.706198	-0.665494
C	-3.093891	0.067369	-1.288423
C	1.027131	-2.904591	-0.056402
C	-1.699092	3.512068	-1.774012
C	1.866012	-3.967803	-0.481199
C	2.783857	-1.375546	-0.601667
C	1.240978	2.443718	1.450513
C	3.106161	-3.611999	-0.934290
C	2.270665	3.445486	0.982935
C	2.158923	-6.274157	-0.783783
C	4.388820	0.251223	-1.083714
H	-2.308780	-1.693735	1.273047
H	-2.972946	2.172783	-2.820621
H	-0.354345	4.620544	-0.535251
H	-1.761146	4.272395	-2.540182
H	1.437080	2.197344	2.493532
H	1.310855	1.523992	0.865381
H	3.815969	-4.352417	-1.278094
H	2.200526	4.407034	1.498008
H	3.072003	-6.341283	-0.183910
H	2.435777	-6.211285	-1.840908
H	1.571655	-7.175544	-0.629374
H	4.440157	1.332459	-1.006547
H	5.172080	-0.201787	-0.476162
H	4.524884	-0.057931	-2.119889

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	O9	1.440660
S1	N12	1.664082
S1	O8	1.438555
S1	C17	1.807915
F2	C23	1.336466
F3	C23	1.337602
F4	C23	1.329310
F5	C30	1.360176
F6	C30	1.359948
O7	C28	1.422013
O7	C19	1.349480
O10	C26	1.336303
O10	C31	1.406264
O11	C32	1.421262
O11	C27	1.313048
N12	C21	1.369384
N12	H33	1.009703
N13	C27	1.360028
N13	N15	1.340933
N13	C24	1.365574
N14	C21	1.342153
N14	C24	1.314837
N15	C21	1.313877
N16	C29	1.359717
N16	C27	1.282620
C17	C19	1.404242
C17	C18	1.412667
C18	C20	1.384843
C18	C23	1.515588
C19	C22	1.393397
C20	H34	1.078242
C20	C25	1.384545
C22	H35	1.080421
C22	C25	1.371612
C24	C26	1.419364
C25	H36	1.081187
C26	C29	1.367427
C28	H38	1.092318
C28	C30	1.510769
C28	H37	1.089516
C29	H39	1.081780
C30	H40	1.093066
C31	H43	1.086841
C31	H42	1.094584
C31	H41	1.094563
C32	H45	1.089878
C32	H44	1.085201
C32	H46	1.089839

Total SCF energy

	Value	Units
Total Energy	-2165.58785125	Eh
Nuclear Repulsion	3927.49447620	Eh
Electronic Energy	-6093.08232745	Eh
One Electron Energy	-10796.28493740	Eh
Two Electron Energy	4703.20260995	Eh
Potential Energy	-4323.88909333	Eh
Kinetic Energy	2158.30124208	Eh
Virial Ratio	2.00337609
Dispersion correction	-0.027557459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.94818	-23.27502	1.67316
y	-10.41113	10.15732	-0.25381
z	-3.44471	1.88680	-1.55791
μ [Debye]			5.84668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.58785125	Eh
Final Single Point Energy	-2165.61540871
Nuclear Repulsion	3927.4944762	Eh
Dispersion correction	-0.027557459	Eh

Report data

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