propyrisulfuron_CONF62_gas

Title:	propyrisulfuron_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427969
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_CONF62_gas
Cl	-1.081396	-1.078972	-2.666060
S	-1.608221	-0.729705	0.744837
O	-1.985997	-2.049243	0.296934
O	-2.055495	-0.195662	1.998772
O	0.435782	1.441135	0.992821
O	2.282725	-4.355632	-0.554911
O	6.199545	-1.868154	-0.356613
N	-2.446101	1.680643	-0.388591
N	-2.807655	2.272604	0.735400
N	-2.050349	1.381695	-2.564505
N	0.062116	-0.782906	0.688974
N	2.211249	0.093543	0.629849
N	2.219849	-2.157665	0.052664
N	4.204355	-0.885029	0.145180
C	-1.969583	0.404731	-0.531217
C	-3.220185	3.500329	0.638948
C	-3.663335	4.177106	1.904427
C	-2.479948	2.232395	-1.645808
C	-3.229970	3.501038	3.200487
C	-3.296221	4.189444	-0.605770
C	-2.934863	3.556468	-1.752024
C	-1.738718	0.282025	-1.890288
C	-1.730540	3.567552	3.455062
C	0.852030	0.327502	0.791348
C	2.897276	-1.040453	0.262133
C	2.918851	-3.224268	-0.321172
C	4.888782	-1.958366	-0.221295
C	4.294765	-3.189316	-0.477508
C	0.868139	-4.389973	-0.413057
C	6.821261	-0.616860	-0.109658
H	-3.304906	5.211374	1.885724
H	-4.756368	4.247185	1.872014
H	-3.555909	2.459992	3.201244
H	-3.761061	3.993726	4.018518
H	-3.647135	5.212231	-0.620694
H	-2.974162	4.025112	-2.724720
H	-1.490748	3.148354	4.432129
H	-1.166384	3.002007	2.715858
H	-1.371833	4.599046	3.444987
H	2.783820	0.917603	0.734236
H	4.864021	-4.054315	-0.780709
H	0.556446	-4.182637	0.611563
H	0.572127	-5.401684	-0.675320
H	0.371226	-3.686716	-1.082727
H	6.455377	0.157045	-0.784988
H	7.881863	-0.777686	-0.283427
H	6.666937	-0.283782	0.916930
H	0.506026	-1.664455	0.410053

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	1.698884
S2	C15	1.745234
S2	N11	1.672117
S2	O3	1.443784
S2	O4	1.434437
O5	C24	1.205833
O6	C29	1.422095
O6	C26	1.318816
O7	C30	1.418892
O7	C27	1.320814
N8	C18	1.373379
N8	C15	1.369439
N8	N9	1.320793
N9	C16	1.298766
N10	C22	1.327010
N10	C18	1.323726
N11	C24	1.366547
N11	H48	1.025662
N12	C24	1.388631
N12	C25	1.375425
N12	H40	1.008865
N13	C26	1.328909
N13	C25	1.323234
N14	C27	1.324687
N14	C25	1.321473
C15	C22	1.383990
C16	C17	1.501947
C16	C20	1.424775
C17	C19	1.524679
C17	H32	1.095757
C17	H31	1.094775
C18	C21	1.404065
C19	C23	1.522341
C19	H34	1.092691
C19	H33	1.090877
C20	C21	1.358358
C20	H35	1.081414
C21	H36	1.080421
C23	H39	1.092132
C23	H37	1.089902
C23	H38	1.088364
C26	C28	1.385208
C27	C28	1.390590
C28	H41	1.078984
C29	H42	1.090865
C29	H44	1.090849
C29	H43	1.086262
C30	H45	1.090353
C30	H47	1.090248
C30	H46	1.086709

Total SCF energy

	Value	Units
Total Energy	-2238.46814233	Eh
Nuclear Repulsion	3496.26709885	Eh
Electronic Energy	-5734.73524118	Eh
One Electron Energy	-10024.49323304	Eh
Two Electron Energy	4289.75799186	Eh
Potential Energy	-4469.94745870	Eh
Kinetic Energy	2231.47931637	Eh
Virial Ratio	2.00313193
Dispersion correction	-0.027280618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79645	-4.67671	1.11974
y	17.20293	-16.04157	1.16136
z	19.72621	-20.01288	-0.28667
μ [Debye]			4.16479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46814233	Eh
Final Single Point Energy	-2238.49542295
Nuclear Repulsion	3496.26709885	Eh
Dispersion correction	-0.027280618	Eh

Report data

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