cinosulfuron_CONF2_gas

Title:	cinosulfuron_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426881
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_CONF2_gas
S	-2.313513	-1.665012	0.497583
O	-1.353568	0.450511	-1.299289
O	-3.005525	-2.268621	1.608384
O	-2.134876	-2.384111	-0.745483
O	0.907083	2.085217	-0.455287
O	-1.191086	0.059454	2.730972
O	2.574072	-1.891941	-1.901395
O	5.143716	0.762758	0.658974
N	-0.749545	-1.285927	0.941966
N	0.938907	-0.086833	1.989460
N	3.074260	0.336709	1.336145
N	1.713916	-1.071337	0.032031
N	3.895807	-0.580683	-0.680707
C	-3.079202	-0.101034	0.171692
C	-2.538697	0.783909	-0.769795
C	-4.278601	0.176195	0.805015
C	-3.254914	1.935473	-1.082425
C	-0.644943	1.356227	-2.117485
C	-4.979220	1.329370	0.493039
C	-4.466040	2.193879	-0.457480
C	-0.044102	2.531547	-1.374778
C	-0.421258	-0.411763	1.937696
C	1.936390	-0.282816	1.081408
C	1.435709	3.135124	0.312625
C	2.718325	-1.165227	-0.819835
C	4.011098	0.144050	0.417589
C	1.334905	-2.561614	-2.112031
C	6.206557	0.608316	-0.270899
H	-4.659277	-0.514166	1.544050
H	-2.888921	2.639487	-1.816208
H	-0.021993	-1.510044	0.256289
H	-1.270813	1.726750	-2.936890
H	0.153150	0.764766	-2.567227
H	-5.915328	1.545709	0.987503
H	-5.006852	3.093753	-0.719164
H	0.408663	3.193911	-2.130218
H	-0.825100	3.121144	-0.874122
H	1.177758	0.534740	2.748138
H	1.927920	3.891957	-0.311261
H	0.661228	3.637438	0.905063
H	2.177213	2.715954	0.989884
H	1.122160	-3.279002	-1.319142
H	1.446496	-3.090825	-3.053858
H	0.498192	-1.865961	-2.184703
H	7.029727	1.194393	0.128418
H	5.935566	0.980496	-1.258721
H	6.510514	-0.433961	-0.365457

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	1.771585
S1	N9	1.669484
S1	O4	1.447145
S1	O3	1.441216
O2	C18	1.411352
O2	C15	1.340167
O5	C24	1.404079
O5	C21	1.396219
O6	C22	1.201652
O7	C27	1.424207
O7	C25	1.310990
O8	C28	1.420615
O8	C26	1.312970
N9	C22	1.365069
N9	H31	1.024555
N10	C22	1.399396
N10	C23	1.363063
N10	H38	1.009453
N11	C26	1.326095
N11	C23	1.320398
N12	C23	1.331335
N12	C25	1.320352
N13	C25	1.321935
N13	C26	1.320903
C14	C15	1.400595
C14	C16	1.384381
C15	C17	1.391691
C16	C19	1.384922
C16	H29	1.080595
C17	C20	1.387140
C17	H30	1.080752
C18	C21	1.514596
C18	H32	1.095639
C18	H33	1.090434
C19	C20	1.383552
C19	H34	1.080553
C20	H35	1.082002
C21	H36	1.102004
C21	H37	1.099199
C24	H39	1.097407
C24	H40	1.096870
C24	H41	1.088215
C27	H44	1.090552
C27	H42	1.090220
C27	H43	1.086073
C28	H46	1.089838
C28	H47	1.089804
C28	H45	1.086531

Total SCF energy

	Value	Units
Total Energy	-1781.72046701	Eh
Nuclear Repulsion	3170.76162505	Eh
Electronic Energy	-4952.48209206	Eh
One Electron Energy	-8747.75781888	Eh
Two Electron Energy	3795.27572682	Eh
Potential Energy	-3557.08456219	Eh
Kinetic Energy	1775.36409518	Eh
Virial Ratio	2.00358032
Dispersion correction	-0.029338550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.03025	-6.82497	1.20528
y	17.51761	-15.33755	2.18006
z	-12.03149	10.33695	-1.69453
μ [Debye]			7.65786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.72046701	Eh
Final Single Point Energy	-1781.74980556
Nuclear Repulsion	3170.76162505	Eh
Dispersion correction	-0.029338550	Eh

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