propyrisulfuron_CONF166_gas

Title:	propyrisulfuron_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428025
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF166_gas
Cl	-1.876626	-1.614269	1.354156
S	-0.760857	-0.286723	-1.643302
O	-0.490061	0.658484	-2.687217
O	-1.234744	-1.621685	-1.924795
O	0.927022	1.584490	-0.035268
O	1.897146	-4.603247	0.389119
O	4.978184	-2.708972	3.302504
N	-2.344466	1.708050	-0.489049
N	-2.210160	2.603783	-1.451828
N	-2.999224	0.783192	1.433323
N	0.605368	-0.561567	-0.722388
N	2.246600	-0.032490	0.831930
N	2.060689	-2.335274	0.575137
N	3.616186	-1.366388	2.060888
C	-1.827008	0.441269	-0.465046
C	-2.789172	3.750519	-1.261117
C	-2.634034	4.784913	-2.337058
C	-3.048412	1.869462	0.679957
C	-1.933191	4.307535	-3.601500
C	-3.545462	4.046410	-0.090079
C	-3.682056	3.106668	0.880529
C	-2.261251	-0.076119	0.741443
C	-1.812490	5.423665	-4.628579
C	1.224936	0.417912	0.004881
C	2.650980	-1.305377	1.160103
C	2.467941	-3.547588	0.936179
C	4.016791	-2.580975	2.405729
C	3.471502	-3.742976	1.870924
C	0.857602	-4.406775	-0.561339
C	5.540989	-1.533770	3.863939
H	-3.628123	5.174202	-2.584528
H	-2.089867	5.635474	-1.909781
H	-2.482322	3.465668	-4.027983
H	-0.945990	3.916174	-3.351096
H	-4.007947	5.019188	0.006696
H	-4.247210	3.269493	1.786803
H	-1.234147	6.264592	-4.241291
H	-1.312228	5.071692	-5.530540
H	-2.790959	5.806637	-4.925569
H	2.712568	0.701484	1.343653
H	3.803770	-4.726600	2.164757
H	0.531158	-5.402295	-0.848015
H	1.212151	-3.879313	-1.447951
H	0.012692	-3.860850	-0.139766
H	6.294706	-1.877450	4.567463
H	4.794481	-0.939882	4.391959
H	6.010505	-0.907371	3.104960
H	0.863412	-1.535268	-0.528301

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.699782
S2	C15	1.747838
S2	N11	1.670387
S2	O4	1.444275
S2	O3	1.434052
O5	C24	1.204686
O6	C29	1.422190
O6	C26	1.318900
O7	C30	1.418823
O7	C27	1.320933
N8	C18	1.374107
N8	C15	1.368603
N8	N9	1.321862
N9	C16	1.298703
N10	C22	1.327297
N10	C18	1.322861
N11	C24	1.368270
N11	H48	1.025841
N12	C24	1.389485
N12	C25	1.375304
N12	H40	1.008813
N13	C26	1.328876
N13	C25	1.323373
N14	C27	1.324621
N14	C25	1.321650
C15	C22	1.382705
C16	C17	1.500562
C16	C20	1.425081
C17	C19	1.522460
C17	H32	1.096420
C17	H31	1.095902
C18	C21	1.404426
C19	C23	1.521580
C19	H33	1.091867
C19	H34	1.091069
C20	C21	1.357885
C20	H35	1.081460
C21	H36	1.080390
C23	H39	1.091912
C23	H37	1.091618
C23	H38	1.089808
C26	C28	1.385301
C27	C28	1.390540
C28	H41	1.079007
C29	H43	1.090872
C29	H44	1.090702
C29	H42	1.086190
C30	H47	1.090353
C30	H46	1.090313
C30	H45	1.086808

Total SCF energy

	Value	Units
Total Energy	-2238.46805853	Eh
Nuclear Repulsion	3466.24512266	Eh
Electronic Energy	-5704.71318119	Eh
One Electron Energy	-9964.39590611	Eh
Two Electron Energy	4259.68272491	Eh
Potential Energy	-4469.94427039	Eh
Kinetic Energy	2231.47621186	Eh
Virial Ratio	2.00313328
Dispersion correction	-0.026296147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.47103	-6.01110	0.45994
y	22.28556	-21.40055	0.88501
z	-12.99262	14.09669	1.10406
μ [Debye]			3.78185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46805853	Eh
Final Single Point Energy	-2238.49435468
Nuclear Repulsion	3466.24512266	Eh
Dispersion correction	-0.026296147	Eh

Report data

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