penoxsulam_CONF36_octanol

Title:	penoxsulam_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429718
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_CONF36_octanol
S	-1.480951	0.777253	2.009006
F	-4.968047	-0.823657	-0.492657
F	-3.447210	-1.800998	0.635835
F	-4.407039	-0.006282	1.394580
F	1.700694	1.593482	-1.296580
F	2.886710	3.429231	-1.115803
O	-0.317823	2.724101	0.303460
O	-1.771479	1.985784	2.749607
O	-2.006833	-0.491118	2.454094
O	0.293961	-3.485916	-1.507394
O	4.666967	-0.988550	0.446527
N	0.175385	0.633755	2.045621
N	2.437195	-1.219935	0.354982
N	0.258898	-1.187210	0.517220
N	2.182474	-0.237727	1.236943
N	3.754668	-2.588677	-0.936951
C	-1.893359	1.007063	0.279067
C	-2.891829	0.275527	-0.387488
C	-1.135213	1.952068	-0.428540
C	-3.020543	0.407804	-1.759204
C	0.870013	-0.272201	1.281387
C	-1.274104	2.059205	-1.809809
C	-3.915316	-0.598293	0.303966
C	1.271877	-1.786834	-0.077428
C	-2.196117	1.273126	-2.461958
C	1.366372	-2.829246	-1.029320
C	3.655286	-1.634736	-0.077745
C	0.711574	3.494777	-0.287152
C	2.630787	-3.170114	-1.417289
C	1.957963	2.660513	-0.486817
C	-0.777571	-2.694949	-2.019567
C	5.978466	-1.376420	0.031395
H	0.682436	1.451620	2.365319
H	-3.770508	-0.147788	-2.301383
H	-0.682693	2.756866	-2.383982
H	-2.298580	1.353455	-3.535519
H	0.404003	3.970492	-1.220504
H	0.933199	4.287710	0.426209
H	2.775426	-3.960623	-2.143861
H	2.384803	2.283890	0.442440
H	-1.379355	-3.356232	-2.640330
H	-0.411406	-1.872083	-2.638244
H	-1.402563	-2.298555	-1.220326
H	6.659317	-0.728013	0.575150
H	6.182972	-2.415813	0.287174
H	6.113958	-1.231009	-1.040121

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	1.662944
S1	O8	1.446874
S1	C17	1.793204
S1	O9	1.443406
F2	C23	1.339268
F3	C23	1.332576
F4	C23	1.334806
F5	C30	1.363986
F6	C30	1.359824
O7	C19	1.341635
O7	C28	1.415070
O10	C26	1.345301
O10	C31	1.426931
O11	C27	1.309930
O11	C32	1.429268
N12	H33	1.014007
N12	C21	1.373797
N13	C27	1.357593
N13	C24	1.366133
N13	N15	1.344422
N14	C24	1.318818
N14	C21	1.339647
N15	C21	1.313666
N16	C27	1.287678
N16	C29	1.353478
C17	C18	1.405839
C17	C19	1.403042
C18	C20	1.384077
C18	C23	1.513009
C19	C22	1.392362
C20	C25	1.386479
C20	H34	1.079392
C22	C25	1.375982
C22	H35	1.079895
C24	C26	1.414797
C25	H36	1.081427
C26	C29	1.365817
C28	H38	1.089378
C28	H37	1.091811
C28	C30	1.513059
C29	H39	1.083389
C30	H40	1.089750
C31	H41	1.088479
C31	H42	1.092679
C31	H43	1.089279
C32	H44	1.086121
C32	H45	1.089763
C32	H46	1.089793

Solvation input


CPCM Dielectric	-0.05079017Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2165.62067390	Eh
Nuclear Repulsion	4003.13868882	Eh
Electronic Energy	-6168.75936273	Eh
One Electron Energy	-10947.70789421	Eh
Two Electron Energy	4778.94853148	Eh
Potential Energy	-4323.84845165	Eh
Kinetic Energy	2158.22777775	Eh
Virial Ratio	2.00342545
Dispersion correction	-0.030066909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.53276	-20.87638	2.65638
y	-1.95120	3.73790	1.78671
z	-13.69924	10.31252	-3.38672
μ [Debye]			11.84558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.6206739	Eh
Final Single Point Energy	-2165.65074081
CPCM Dielectric	-0.05079017	Eh
Nuclear Repulsion	4003.13868882	Eh
Dispersion correction	-0.030066909	Eh

Report data

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