penoxsulam_CONF36_water

Title:	penoxsulam_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429695
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_water
S	-1.398037	0.786134	2.009368
F	-4.923585	-0.958994	-0.356219
F	-3.322972	-1.875061	0.708349
F	-4.328911	-0.129449	1.515926
F	1.565846	1.690864	-1.424979
F	2.713615	3.556432	-1.318636
O	-0.387627	2.775320	0.274977
O	-1.696752	1.987962	2.762677
O	-1.870491	-0.493571	2.489615
O	0.313301	-3.357599	-1.654742
O	4.721502	-1.171294	0.581047
N	0.258920	0.685203	1.985658
N	2.492904	-1.253258	0.353957
N	0.313915	-1.109830	0.424752
N	2.251974	-0.271052	1.240947
N	3.790697	-2.695524	-0.880561
C	-1.900291	1.000863	0.306839
C	-2.897725	0.233075	-0.320878
C	-1.211625	1.979597	-0.425417
C	-3.094974	0.373947	-1.682980
C	0.939789	-0.235183	1.219244
C	-1.420712	2.095364	-1.797260
C	-3.853772	-0.690366	0.401137
C	1.320220	-1.748294	-0.138228
C	-2.340929	1.279812	-2.413716
C	1.399646	-2.778441	-1.102728
C	3.705142	-1.744676	-0.015726
C	0.594739	3.572925	-0.361726
C	2.657789	-3.193224	-1.431186
C	1.845379	2.766309	-0.633382
C	-0.698929	-2.487393	-2.166312
C	6.031669	-1.653238	0.264308
H	0.757271	1.536162	2.224885
H	-3.845159	-0.206923	-2.196764
H	-0.886616	2.823013	-2.389732
H	-2.499415	1.366924	-3.479439
H	0.227880	4.046243	-1.274412
H	0.837765	4.364407	0.345899
H	2.790539	-3.979700	-2.163434
H	2.335230	2.403063	0.270199
H	-1.266052	-3.067030	-2.891657
H	-0.269677	-1.618957	-2.669645
H	-1.373575	-2.153804	-1.379452
H	6.711984	-1.056715	0.863887
H	6.137946	-2.704062	0.528587
H	6.257930	-1.514109	-0.791267

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	1.660197
S1	O8	1.449516
S1	C17	1.788008
S1	O9	1.446200
F2	C23	1.338002
F3	C23	1.334028
F4	C23	1.335342
F5	C30	1.364312
F6	C30	1.359302
O7	C19	1.342646
O7	C28	1.416548
O10	C26	1.349181
O10	C31	1.429536
O11	C32	1.431479
O11	C27	1.310684
N12	H33	1.014748
N12	C21	1.377709
N13	C24	1.364732
N13	C27	1.359293
N13	N15	1.345187
N14	C21	1.337140
N14	C24	1.318041
N15	C21	1.312855
N16	C29	1.354391
N16	C27	1.288166
C17	C19	1.402990
C17	C18	1.406557
C18	C20	1.383501
C18	C23	1.512638
C19	C22	1.392506
C20	C25	1.386777
C20	H34	1.078963
C22	H35	1.079701
C22	C25	1.375479
C24	C26	1.413425
C25	H36	1.080959
C26	C29	1.364864
C28	H38	1.089146
C28	C30	1.512788
C28	H37	1.091609
C29	H39	1.082753
C30	H40	1.090119
C31	H41	1.087995
C31	H42	1.091688
C31	H43	1.088842
C32	H45	1.088747
C32	H46	1.088480
C32	H44	1.085432

Solvation input


CPCM Dielectric	-0.06203119Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2165.61871459	Eh
Nuclear Repulsion	3992.03521466	Eh
Electronic Energy	-6157.65392925	Eh
One Electron Energy	-10925.59085772	Eh
Two Electron Energy	4767.93692847	Eh
Potential Energy	-4323.83647644	Eh
Kinetic Energy	2158.21776185	Eh
Virial Ratio	2.00342920
Dispersion correction	-0.029867608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.23268	-20.55126	2.68143
y	-1.67601	3.60738	1.93137
z	-13.66436	9.99128	-3.67308
μ [Debye]			12.55859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.61871459	Eh
Final Single Point Energy	-2165.64858219
CPCM Dielectric	-0.06203119	Eh
Nuclear Repulsion	3992.03521466	Eh
Dispersion correction	-0.029867608	Eh

Report data

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