cinosulfuron_CONF35_gas

Title:	cinosulfuron_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426852
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF35_gas
S	-2.140774	-1.209521	-0.995091
O	-0.941146	1.273053	-0.014752
O	-2.988513	-2.373545	-1.021860
O	-1.747771	-0.554258	-2.224802
O	-0.042450	3.421372	-1.883673
O	-1.479024	-2.400100	1.694649
O	3.156230	0.163617	-1.729476
O	5.109471	-1.170891	2.088095
N	-0.675912	-1.587436	-0.279707
N	0.738006	-2.013210	1.518580
N	2.948834	-1.595114	1.815684
N	1.892262	-0.913757	-0.176832
N	4.178921	-0.474744	0.137896
C	-2.866552	-0.033999	0.114478
C	-2.188457	1.143872	0.455519
C	-4.134023	-0.295555	0.605797
C	-2.830355	2.064451	1.278051
C	-0.143067	2.391644	0.320896
C	-4.763937	0.626360	1.425259
C	-4.107659	1.800436	1.750673
C	-0.397521	3.611243	-0.547458
C	-0.565288	-2.025485	1.010934
C	1.897187	-1.488154	1.026447
C	-1.081603	2.997521	-2.736206
C	3.060186	-0.425202	-0.565026
C	4.058047	-1.070471	1.311364
C	1.996486	0.270021	-2.551222
C	6.342564	-0.634562	1.627924
H	-4.620539	-1.225992	0.350166
H	-2.350504	2.989773	1.563494
H	0.153749	-1.165112	-0.705543
H	0.885066	2.056740	0.176767
H	-0.249978	2.651729	1.380234
H	-5.753756	0.423722	1.808358
H	-4.588612	2.529814	2.388926
H	-1.439489	3.947339	-0.449746
H	0.230768	4.416060	-0.149980
H	0.816248	-2.401201	2.447764
H	-1.376648	1.958820	-2.575873
H	-1.971321	3.630721	-2.633122
H	-0.718192	3.097007	-3.758481
H	1.221962	0.877770	-2.084415
H	1.584982	-0.708551	-2.799072
H	2.331065	0.760484	-3.460405
H	7.057646	-0.827433	2.422704
H	6.272860	0.438066	1.448196
H	6.673800	-1.118752	0.709605

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	C14	1.771934
S1	N9	1.673444
S1	O4	1.447760
S1	O3	1.440253
O2	C18	1.414509
O2	C15	1.339264
O5	C24	1.409362
O5	C21	1.395563
O6	C22	1.201131
O7	C27	1.425340
O7	C25	1.308387
O8	C28	1.421240
O8	C26	1.311064
N9	C22	1.367435
N9	H31	1.023734
N10	C22	1.398725
N10	C23	1.364397
N10	H38	1.009971
N11	C26	1.326628
N11	C23	1.319203
N12	C23	1.333355
N12	C25	1.324170
N13	C25	1.322166
N13	C26	1.321563
C14	C15	1.401250
C14	C16	1.384301
C15	C17	1.391423
C16	C19	1.385004
C16	H29	1.080629
C17	C20	1.387293
C17	H30	1.080720
C18	C21	1.518620
C18	H33	1.096025
C18	H32	1.090867
C19	C20	1.383853
C19	H34	1.080541
C20	H35	1.081977
C21	H36	1.099184
C21	H37	1.095658
C24	H40	1.096890
C24	H39	1.091631
C24	H41	1.089500
C27	H43	1.090123
C27	H42	1.089566
C27	H44	1.085869
C28	H46	1.089813
C28	H47	1.089710
C28	H45	1.086378

Total SCF energy

	Value	Units
Total Energy	-1781.71823388	Eh
Nuclear Repulsion	3110.30222785	Eh
Electronic Energy	-4892.02046173	Eh
One Electron Energy	-8626.33645568	Eh
Two Electron Energy	3734.31599395	Eh
Potential Energy	-3557.07322261	Eh
Kinetic Energy	1775.35498873	Eh
Virial Ratio	2.00358421
Dispersion correction	-0.028226770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.54886	-2.52935	1.01951
y	22.11573	-20.02089	2.09483
z	-4.16832	4.93117	0.76285
μ [Debye]			6.23112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71823388	Eh
Final Single Point Energy	-1781.74646065
Nuclear Repulsion	3110.30222785	Eh
Dispersion correction	-0.028226770	Eh

Report data

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