pyroxsulam_CONF46_gas

Title:	pyroxsulam_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429192
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF46_gas
S	1.723329	1.676342	1.040958
F	3.591804	-2.491685	0.188965
F	3.889673	-0.733851	1.361586
F	1.976251	-1.762561	1.374605
O	1.278145	2.664659	-1.617649
O	1.849890	0.787698	2.161563
O	2.431790	2.930402	0.986304
O	-1.360704	-2.719607	0.217268
O	-5.806265	-1.183669	-0.206814
N	0.115520	2.081383	0.894872
N	-1.936115	-0.557782	0.373154
N	-0.682315	-0.111807	0.582184
N	-2.162518	1.610209	0.544847
N	1.892980	0.880917	-2.873628
N	-4.132204	0.309801	0.157159
C	2.041627	0.767831	-0.476653
C	2.548603	-0.526173	-0.561683
C	1.744793	1.429357	-1.688858
C	-0.897694	1.179466	0.681880
C	-2.828219	0.493748	0.350312
C	2.705553	-1.090677	-1.824762
C	2.990510	-1.371700	0.622696
C	-2.330356	-1.837249	0.184527
C	2.357087	-0.353874	-2.935993
C	-3.667269	-2.051635	-0.019541
C	-4.523629	-0.921560	-0.015445
C	1.003078	3.354588	-2.827690
C	-1.692371	-4.081908	0.025276
C	-6.712684	-0.091157	-0.191262
H	-0.079625	3.044279	0.663709
H	3.096267	-2.086679	-1.953629
H	2.465298	-0.776539	-3.927982
H	-4.075150	-3.037629	-0.176018
H	0.224075	2.858502	-3.406699
H	1.894599	3.447335	-3.447524
H	0.664490	4.341998	-2.526657
H	-2.139762	-4.250027	-0.957033
H	-2.373077	-4.441369	0.799785
H	-0.757651	-4.630327	0.090871
H	-7.695887	-0.522923	-0.357924
H	-6.487735	0.629392	-0.977735
H	-6.696519	0.429749	0.766287

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	N10	1.664467
S1	O6	1.435779
S1	O7	1.441378
S1	C16	1.797178
F2	C22	1.343147
F3	C22	1.327141
F4	C22	1.321689
O5	C18	1.322423
O5	C27	1.419811
O8	C28	1.415178
O8	C23	1.311432
O9	C26	1.323056
O9	C29	1.419655
N10	H30	1.009300
N10	C19	1.373107
N11	C20	1.379162
N11	N12	1.347072
N11	C23	1.352051
N12	C19	1.312903
N13	C19	1.343167
N13	C20	1.314339
N14	C18	1.313935
N14	C24	1.320603
N15	C20	1.330985
N15	C26	1.303555
C16	C17	1.392372
C16	C18	1.412504
C17	C21	1.392360
C17	C22	1.520839
C21	H31	1.077629
C21	C24	1.378093
C23	C25	1.369285
C24	H32	1.083696
C25	H33	1.078442
C25	C26	1.417899
C27	H36	1.086389
C27	H34	1.090045
C27	H35	1.089773
C28	H38	1.091988
C28	H39	1.085711
C28	H37	1.092407
C29	H41	1.090107
C29	H40	1.086686
C29	H42	1.090186

Total SCF energy

	Value	Units
Total Energy	-1943.81693809	Eh
Nuclear Repulsion	3309.78424430	Eh
Electronic Energy	-5253.60118239	Eh
One Electron Energy	-9254.98465388	Eh
Two Electron Energy	4001.38347150	Eh
Potential Energy	-3881.08381118	Eh
Kinetic Energy	1937.26687309	Eh
Virial Ratio	2.00338109
Dispersion correction	-0.022006094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.54651	27.67849	-1.86803
y	0.13648	-1.98309	-1.84661
z	-16.94409	14.64901	-2.29509
μ [Debye]			8.86607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.81693809	Eh
Final Single Point Energy	-1943.83894418
Nuclear Repulsion	3309.7842443	Eh
Dispersion correction	-0.022006094	Eh

Report data

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