penoxsulam_CONF79_water

Title:	penoxsulam_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429690
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_CONF79_water
S	-1.741644	1.185153	-1.438906
F	-4.841567	-0.861037	1.214061
F	-4.523279	0.301222	-0.543205
F	-3.568128	-1.632704	-0.312382
F	3.148974	3.242224	1.550947
F	2.056265	1.345246	1.444613
O	-0.190961	2.665772	0.419416
O	-2.372130	0.045800	-2.065766
O	-2.142737	2.523646	-1.822358
O	0.385457	-3.674835	0.406812
O	4.554242	-0.611486	-1.114088
N	-0.126929	1.084686	-1.823269
N	2.356357	-1.014563	-0.925602
N	0.173750	-1.062340	-0.831209
N	1.976287	0.150868	-1.472788
N	3.841838	-2.585894	-0.150887
C	-1.832167	1.014336	0.342313
C	-2.746553	0.171782	0.997545
C	-0.915372	1.763443	1.096861
C	-2.645787	-0.001197	2.366414
C	0.671443	0.054464	-1.373890
C	-0.813896	1.552612	2.470265
C	-3.910944	-0.511187	0.320374
C	1.269595	-1.732700	-0.542404
C	-1.664794	0.663553	3.085495
C	1.487082	-2.992511	0.062821
C	3.628080	-1.449200	-0.708756
C	0.887841	3.362144	1.016861
C	2.791017	-3.361110	0.231532
C	2.174184	2.577477	0.874934
C	0.571330	-4.926852	1.047968
C	5.917235	-0.988171	-0.906728
H	0.338179	1.979118	-1.940241
H	-3.330495	-0.645095	2.896612
H	-0.092403	2.082360	3.073563
H	-1.584266	0.501832	4.151353
H	0.985233	4.292414	0.458392
H	0.696237	3.622409	2.059621
H	3.059642	-4.303390	0.689038
H	2.488978	2.443395	-0.159265
H	-0.421900	-5.312439	1.261844
H	1.121598	-4.819930	1.985766
H	1.096066	-5.635145	0.402426
H	6.163064	-1.896591	-1.455103
H	6.509453	-0.162380	-1.288924
H	6.131005	-1.129714	0.151862

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	1.662869
S1	O9	1.448956
S1	C17	1.791679
S1	O8	1.445196
F2	C23	1.336836
F3	C23	1.334440
F4	C23	1.332555
F5	C30	1.359815
F6	C30	1.362656
O7	C19	1.340858
O7	C28	1.416223
O10	C31	1.418864
O10	C26	1.340699
O11	C32	1.429209
O11	C27	1.312949
N12	C21	1.378658
N12	H33	1.014897
N13	C27	1.361327
N13	C24	1.357797
N13	N15	1.342421
N14	C21	1.337704
N14	C24	1.316688
N15	C21	1.312133
N16	C27	1.284128
N16	C29	1.360672
C17	C19	1.403929
C17	C18	1.405464
C18	C20	1.383430
C18	C23	1.510236
C19	C22	1.393193
C20	H34	1.079138
C20	C25	1.386116
C22	H35	1.079423
C22	C25	1.375849
C24	C26	1.414469
C25	H36	1.081060
C26	C29	1.365494
C28	C30	1.513448
C28	H38	1.091695
C28	H37	1.089392
C29	H39	1.081371
C30	H40	1.089330
C31	H41	1.086704
C31	H42	1.092562
C31	H43	1.092589
C32	H45	1.085692
C32	H44	1.089208
C32	H46	1.089195

Solvation input


CPCM Dielectric	-0.06583487Eh
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	-2165.62348751	Eh
Nuclear Repulsion	3959.82448137	Eh
Electronic Energy	-6125.44796888	Eh
One Electron Energy	-10862.53108573	Eh
Two Electron Energy	4737.08311685	Eh
Potential Energy	-4323.88469243	Eh
Kinetic Energy	2158.26120492	Eh
Virial Ratio	2.00341121
Dispersion correction	-0.027471187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.02197	-25.03573	3.98624
y	-10.40080	10.23020	-0.17060
z	8.10545	-4.61104	3.49441
μ [Debye]			13.48113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62348751	Eh
Final Single Point Energy	-2165.6509587
CPCM Dielectric	-0.06583487	Eh
Nuclear Repulsion	3959.82448137	Eh
Dispersion correction	-0.027471187	Eh

Report data

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