penoxsulam_CONF104_octanol

Title:	penoxsulam_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429725
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_CONF104_octanol
S	-1.892701	0.370602	0.830312
F	-2.004106	1.617531	-3.636611
F	-1.893731	-0.236833	-2.594508
F	-3.264014	1.315374	-1.946346
F	0.200374	4.834291	4.000379
F	-0.620919	4.666024	1.978881
O	0.172752	1.934866	1.909591
O	-2.520462	1.112192	1.903639
O	-2.706065	-0.437310	-0.045407
O	3.041472	-4.234319	1.704375
O	0.919936	-2.319566	-2.865871
N	-0.818851	-0.655074	1.573943
N	1.044696	-2.417650	-0.628019
N	0.914905	-2.257846	1.546422
N	0.073272	-1.517063	-0.421048
N	2.456294	-3.726915	-1.876938
C	-0.858707	1.475323	-0.137550
C	-0.961990	1.668929	-1.528100
C	0.120872	2.171079	0.588507
C	-0.052253	2.503216	-2.156720
C	0.046804	-1.473751	0.888943
C	1.025270	2.999115	-0.069154
C	-2.037711	1.072885	-2.412501
C	1.545466	-2.857201	0.557719
C	0.940627	3.145450	-1.433185
C	2.583929	-3.820008	0.517854
C	1.512022	-2.858756	-1.826897
C	0.699305	2.886844	2.814976
C	2.994017	-4.211694	-0.725553
C	-0.330005	3.958349	3.106004
C	4.056843	-5.221449	1.700784
C	1.375672	-2.717006	-4.157479
H	-0.600653	-0.461202	2.544555
H	-0.099389	2.671071	-3.221188
H	1.803755	3.518153	0.470910
H	1.650002	3.779056	-1.947774
H	0.903849	2.337269	3.733584
H	1.640599	3.327078	2.478238
H	3.782240	-4.940740	-0.859007
H	-1.262027	3.558806	3.507433
H	4.274962	-5.443099	2.742653
H	4.969122	-4.861643	1.217417
H	3.726625	-6.138782	1.205915
H	0.774271	-2.154039	-4.865794
H	2.428503	-2.472483	-4.300336
H	1.225647	-3.784309	-4.321669

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	1.796193
S1	O9	1.442625
S1	N12	1.660769
S1	O8	1.447781
F2	C23	1.340229
F3	C23	1.330120
F4	C23	1.334137
F5	C30	1.359589
F6	C30	1.362293
O7	C28	1.415359
O7	C19	1.343038
O10	C26	1.337472
O10	C31	1.416127
O11	C32	1.426150
O11	C27	1.311777
N12	H33	1.013550
N12	C21	1.374342
N13	C24	1.360129
N13	C27	1.360249
N13	N15	1.340731
N14	C24	1.316954
N14	C21	1.341895
N15	C21	1.310974
N16	C29	1.360090
N16	C27	1.283688
C17	C18	1.407757
C17	C19	1.403855
C18	C20	1.385215
C18	C23	1.514797
C19	C22	1.391437
C20	H34	1.078652
C20	C25	1.386282
C22	H35	1.080328
C22	C25	1.374467
C24	C26	1.416683
C25	H36	1.081421
C26	C29	1.366620
C28	H37	1.089822
C28	C30	1.514034
C28	H38	1.092352
C29	H39	1.081949
C30	H40	1.090617
C31	H42	1.093324
C31	H41	1.087288
C31	H43	1.093361
C32	H45	1.090254
C32	H46	1.090230
C32	H44	1.086428

Solvation input


CPCM Dielectric	-0.05265349Eh
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	-2165.62632004	Eh
Nuclear Repulsion	3858.48380708	Eh
Electronic Energy	-6024.11012712	Eh
One Electron Energy	-10659.95932456	Eh
Two Electron Energy	4635.84919745	Eh
Potential Energy	-4323.86352933	Eh
Kinetic Energy	2158.23720929	Eh
Virial Ratio	2.00342368
Dispersion correction	-0.025429861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.62411	-25.73593	4.88818
y	-21.91235	21.58345	-0.32889
z	0.95684	-1.14591	-0.18906
μ [Debye]			12.46213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62632004	Eh
Final Single Point Energy	-2165.6517499
CPCM Dielectric	-0.05265349	Eh
Nuclear Repulsion	3858.48380708	Eh
Dispersion correction	-0.025429861	Eh

Report data

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