penoxsulam_CONF80_octanol

Title:	penoxsulam_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429710
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_CONF80_octanol
S	-1.530057	1.358475	1.337851
F	-4.652183	-1.286969	-0.753166
F	-3.134879	-1.703374	0.683026
F	-4.342927	0.097767	0.833611
F	1.892349	1.668999	-2.046604
F	2.750760	3.672824	-2.275695
O	-0.369568	2.793011	-0.778453
O	-1.879820	2.731556	1.630792
O	-2.072883	0.289285	2.139049
O	0.341678	-3.813491	0.180342
O	4.705502	-0.716989	0.836580
N	0.121754	1.288147	1.495287
N	2.481651	-1.028832	0.814852
N	0.299688	-1.008178	0.903012
N	2.175068	0.237124	1.145997
N	3.858298	-2.796836	0.315508
C	-1.825038	1.019388	-0.396314
C	-2.715688	0.042697	-0.872548
C	-1.081780	1.789195	-1.306348
C	-2.762829	-0.218504	-2.231498
C	0.863051	0.173238	1.188854
C	-1.130831	1.495154	-2.665697
C	-3.699598	-0.714162	-0.007099
C	1.348668	-1.766687	0.667343
C	-1.957049	0.487842	-3.110060
C	1.483471	-3.130498	0.312497
C	3.721201	-1.562471	0.640720
C	0.551007	3.553639	-1.533810
C	2.761960	-3.583475	0.148198
C	1.923234	2.917079	-1.504198
C	0.437167	-5.173741	-0.202879
C	6.034268	-1.219411	0.697127
H	0.607897	2.176605	1.536315
H	-3.429768	-0.967693	-2.629537
H	-0.545973	2.047701	-3.385627
H	-1.993933	0.259156	-4.166131
H	0.219029	3.728012	-2.559402
H	0.608739	4.523276	-1.038670
H	2.968978	-4.609633	-0.124958
H	2.345006	2.840316	-0.501035
H	0.918030	-5.285091	-1.178285
H	-0.581926	-5.547076	-0.268487
H	0.983170	-5.765568	0.536279
H	6.688335	-0.383634	0.928745
H	6.225773	-2.034854	1.394289
H	6.224369	-1.559486	-0.320792

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	C17	1.791458
S1	N12	1.660786
S1	O8	1.446893
S1	O9	1.442132
F2	C23	1.338709
F3	C23	1.331811
F4	C23	1.334127
F5	C30	1.361199
F6	C30	1.360572
O7	C28	1.413003
O7	C19	1.339241
O10	C31	1.416424
O10	C26	1.337025
O11	C27	1.312269
O11	C32	1.427408
N12	H33	1.013596
N12	C21	1.373479
N13	N15	1.343985
N13	C27	1.360727
N13	C24	1.360088
N14	C21	1.339712
N14	C24	1.315764
N15	C21	1.314270
N16	C27	1.283828
N16	C29	1.359688
C17	C19	1.404705
C17	C18	1.404985
C18	C20	1.384628
C18	C23	1.513247
C19	C22	1.391652
C20	H34	1.079132
C20	C25	1.385669
C22	C25	1.376507
C22	H35	1.079660
C24	C26	1.415651
C25	H36	1.081177
C26	C29	1.366278
C28	C30	1.512975
C28	H38	1.090272
C28	H37	1.091996
C29	H39	1.081883
C30	H40	1.090926
C31	H42	1.087306
C31	H41	1.093181
C31	H43	1.093038
C32	H45	1.089796
C32	H46	1.089930
C32	H44	1.086266

Solvation input


CPCM Dielectric	-0.05596536Eh
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	-2165.62609757	Eh
Nuclear Repulsion	3919.61542210	Eh
Electronic Energy	-6085.24151966	Eh
One Electron Energy	-10782.16356393	Eh
Two Electron Energy	4696.92204427	Eh
Potential Energy	-4323.87563769	Eh
Kinetic Energy	2158.24954012	Eh
Virial Ratio	2.00341784
Dispersion correction	-0.026324385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.71131	-23.57099	3.14032
y	-11.92778	11.40172	-0.52607
z	-7.18747	3.95538	-3.23209
μ [Debye]			11.53223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62609757	Eh
Final Single Point Energy	-2165.65242195
CPCM Dielectric	-0.05596536	Eh
Nuclear Repulsion	3919.6154221	Eh
Dispersion correction	-0.026324385	Eh

Report data

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