propyrisulfuron_CONF64_gas

Title:	propyrisulfuron_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427967
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_CONF64_gas
Cl	-2.113650	-1.602229	1.437170
S	-0.991999	-0.422069	-1.625256
O	-0.804237	0.429180	-2.764279
O	-1.448624	-1.785675	-1.756320
O	0.750159	1.616796	-0.300046
O	1.930010	-4.483086	0.563172
O	5.193722	-2.281216	3.026336
N	-2.459889	1.675640	-0.511213
N	-2.290551	2.534179	-1.500155
N	-3.115730	0.847901	1.454144
N	0.436049	-0.587758	-0.771359
N	2.181617	0.113344	0.589987
N	2.045705	-2.205334	0.543790
N	3.692779	-1.078118	1.801352
C	-2.006648	0.384862	-0.456661
C	-2.792551	3.720076	-1.333272
C	-2.623019	4.700827	-2.457888
C	-3.127077	1.911002	0.665605
C	-1.612493	4.305145	-3.529334
C	-3.505503	4.092797	-0.157207
C	-3.682020	3.188982	0.841363
C	-2.435586	-0.069331	0.778006
C	-0.168763	4.316783	-3.046567
C	1.084085	0.463795	-0.185985
C	2.652694	-1.116480	0.986852
C	2.516329	-3.373304	0.967932
C	4.155957	-2.250081	2.209924
C	3.600545	-3.465535	1.824799
C	0.807702	-4.388327	-0.305210
C	5.770674	-1.052072	3.437278
H	-3.607740	4.850854	-2.914302
H	-2.350127	5.670887	-2.029439
H	-1.725166	5.007028	-4.359156
H	-1.859210	3.318022	-3.922736
H	-3.902623	5.095517	-0.077150
H	-4.215237	3.412670	1.754011
H	0.510671	4.100806	-3.871025
H	0.105768	5.293877	-2.643203
H	0.010582	3.566892	-2.278184
H	2.664564	0.901388	0.994423
H	3.985018	-4.412246	2.171289
H	1.070514	-3.932254	-1.260735
H	-0.011762	-3.824328	0.142173
H	0.483879	-5.410657	-0.478237
H	6.157795	-0.483691	2.591193
H	6.589938	-1.320188	4.098977
H	5.056331	-0.429581	3.976805
H	0.736023	-1.535632	-0.518823

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	1.699387
S2	C15	1.745355
S2	N11	1.672099
S2	O4	1.443989
S2	O3	1.434313
O5	C24	1.205789
O6	C29	1.422196
O6	C26	1.318794
O7	C30	1.418641
O7	C27	1.320778
N8	C18	1.373112
N8	C15	1.369128
N8	N9	1.320519
N9	C16	1.298540
N10	C22	1.327054
N10	C18	1.323672
N11	C24	1.366886
N11	H48	1.025780
N12	C24	1.389073
N12	C25	1.375457
N12	H40	1.008870
N13	C26	1.328735
N13	C25	1.323005
N14	C27	1.324750
N14	C25	1.321612
C15	C22	1.383720
C16	C17	1.501791
C16	C20	1.424904
C17	C19	1.525032
C17	H31	1.095672
C17	H32	1.095014
C18	C21	1.404310
C19	C23	1.522352
C19	H33	1.092675
C19	H34	1.090892
C20	C21	1.358375
C20	H35	1.081462
C21	H36	1.080409
C23	H38	1.092146
C23	H37	1.089958
C23	H39	1.088537
C26	C28	1.385010
C27	C28	1.390731
C28	H41	1.078952
C29	H42	1.090917
C29	H43	1.090765
C29	H44	1.086259
C30	H47	1.090353
C30	H45	1.090312
C30	H46	1.086704

Total SCF energy

	Value	Units
Total Energy	-2238.46794591	Eh
Nuclear Repulsion	3501.68572061	Eh
Electronic Energy	-5740.15366652	Eh
One Electron Energy	-10035.31776223	Eh
Two Electron Energy	4295.16409571	Eh
Potential Energy	-4469.94990281	Eh
Kinetic Energy	2231.48195690	Eh
Virial Ratio	2.00313065
Dispersion correction	-0.027469168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.61917	-11.92783	0.69134
y	20.70106	-19.72058	0.98048
z	-9.83953	10.92550	1.08597
μ [Debye]			4.11317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.46794591	Eh
Final Single Point Energy	-2238.49541508
Nuclear Repulsion	3501.68572061	Eh
Dispersion correction	-0.027469168	Eh

Report data

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