cinosulfuron_CONF287_gas

Title:	cinosulfuron_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426862
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_CONF287_gas
S	-2.098274	-1.339191	-0.045154
O	-1.973651	1.244829	1.398236
O	-1.904686	-1.646675	1.354336
O	-2.546684	-2.358185	-0.963208
O	0.524373	2.506324	2.693787
O	-1.126617	-0.094695	-2.625244
O	3.166283	-1.929845	1.611350
O	5.566875	0.048552	-1.555872
N	-0.585909	-0.784044	-0.522012
N	1.049011	-0.086478	-2.025488
N	3.313635	-0.004462	-1.843171
N	2.042967	-1.011096	-0.139607
N	4.388410	-0.935658	0.044511
C	-3.148225	0.067137	-0.250365
C	-3.006093	1.208216	0.550499
C	-4.161979	-0.021452	-1.191168
C	-3.931496	2.238815	0.402650
C	-1.899935	2.290545	2.349686
C	-5.070717	1.012271	-1.334615
C	-4.951269	2.132224	-0.530227
C	-0.690046	2.088903	3.241106
C	-0.307517	-0.329411	-1.777791
C	2.165523	-0.382248	-1.301281
C	1.091903	1.640578	1.749332
C	3.192814	-1.274858	0.476243
C	4.382322	-0.300727	-1.115873
C	1.926211	-2.427194	2.097606
C	5.659671	0.733063	-2.796196
H	-4.235218	-0.903717	-1.810060
H	-3.864850	3.133741	1.004436
H	0.195691	-1.006152	0.098300
H	-2.803549	2.289445	2.971335
H	-1.828279	3.267354	1.857650
H	-5.861188	0.940703	-2.067817
H	-5.657160	2.946522	-0.627410
H	-0.845357	2.699189	4.134313
H	-0.654959	1.039133	3.567441
H	1.226668	0.339285	-2.923405
H	1.070773	0.598602	2.089412
H	0.598017	1.681783	0.773545
H	2.133604	1.934180	1.619955
H	2.166698	-2.968155	3.008040
H	1.456190	-3.107763	1.387266
H	1.223878	-1.627142	2.334740
H	6.719550	0.915672	-2.949091
H	5.125318	1.682922	-2.773947
H	5.270552	0.132683	-3.618533

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	1.766994
S1	N9	1.680128
S1	O3	1.445889
S1	O4	1.442998
O2	C18	1.415702
O2	C15	1.336389
O5	C24	1.401286
O5	C21	1.395927
O6	C22	1.201746
O7	C27	1.421823
O7	C25	1.310794
O8	C28	1.419708
O8	C26	1.311015
N9	C22	1.364249
N9	H31	1.022261
N10	C22	1.400192
N10	C23	1.363288
N10	H38	1.009500
N11	C26	1.326208
N11	C23	1.324586
N12	C25	1.330785
N12	C23	1.326633
N13	C26	1.322749
N13	C25	1.315636
C14	C15	1.401302
C14	C16	1.385877
C15	C17	1.392970
C16	C19	1.383823
C16	H29	1.080177
C17	C20	1.386203
C17	H30	1.080500
C18	C21	1.516285
C18	H32	1.096799
C18	H33	1.096079
C19	C20	1.384053
C19	H34	1.080533
C20	H35	1.082039
C21	H37	1.099883
C21	H36	1.092881
C24	H39	1.096273
C24	H40	1.094432
C24	H41	1.089992
C27	H44	1.090682
C27	H43	1.090265
C27	H42	1.085985
C28	H46	1.090074
C28	H47	1.090004
C28	H45	1.086309

Total SCF energy

	Value	Units
Total Energy	-1781.71659279	Eh
Nuclear Repulsion	3074.27300137	Eh
Electronic Energy	-4855.98959416	Eh
One Electron Energy	-8554.21014275	Eh
Two Electron Energy	3698.22054859	Eh
Potential Energy	-3557.07139353	Eh
Kinetic Energy	1775.35480073	Eh
Virial Ratio	2.00358339
Dispersion correction	-0.027334724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.51697	-1.43664	0.08033
y	13.10617	-11.47919	1.62697
z	8.39206	-8.44425	-0.05219
μ [Debye]			4.14260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71659279	Eh
Final Single Point Energy	-1781.74392752
Nuclear Repulsion	3074.27300137	Eh
Dispersion correction	-0.027334724	Eh

Report data

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