cinosulfuron_CONF63_gas

Title:	cinosulfuron_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426838
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_CONF63_gas
S	-2.395809	-1.728649	-0.178365
O	-1.331269	0.548668	1.346768
O	-2.088719	-2.232784	1.141469
O	-3.214183	-2.490326	-1.086793
O	1.507292	1.861722	1.309977
O	-1.569324	-0.497766	-2.808728
O	2.728684	-1.435109	1.676326
O	4.827396	0.990044	-1.472838
N	-0.887656	-1.461196	-0.855866
N	0.612258	-0.352737	-2.248451
N	2.748551	0.325946	-1.873038
N	1.642221	-0.992766	-0.267811
N	3.821595	-0.232434	0.155952
C	-3.069161	-0.092069	-0.083257
C	-2.453455	0.894681	0.699303
C	-4.218290	0.182276	-0.804846
C	-3.030893	2.161390	0.735953
C	-0.724675	1.459814	2.242730
C	-4.793649	1.440510	-0.746225
C	-4.193258	2.419943	0.024068
C	0.245050	2.417727	1.558187
C	-0.703586	-0.766992	-2.019929
C	1.702893	-0.342833	-1.427842
C	2.369232	1.913864	2.417358
C	2.716324	-0.875851	0.489725
C	3.775923	0.336817	-1.036337
C	1.574285	-2.150390	2.102602
C	5.976404	1.051969	-0.641864
H	-4.655478	-0.593270	-1.417029
H	-2.586417	2.964021	1.307158
H	-0.084048	-1.544999	-0.226401
H	-0.197759	0.841388	2.971674
H	-1.483454	2.015727	2.801818
H	-5.691840	1.652970	-1.308027
H	-4.623623	3.411574	0.071169
H	-0.162493	2.735956	0.594933
H	0.334788	3.321107	2.179496
H	0.733458	0.156356	-3.112075
H	3.332668	1.513533	2.108858
H	2.513912	2.943902	2.767239
H	2.016136	1.316954	3.267288
H	1.800459	-2.497673	3.106715
H	1.374333	-3.010498	1.463109
H	0.685345	-1.519391	2.127539
H	5.765172	1.556064	0.301425
H	6.711322	1.622618	-1.202865
H	6.371185	0.059900	-0.423099

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	1.772242
S1	N9	1.674833
S1	O3	1.445828
S1	O4	1.440531
O2	C18	1.414529
O2	C15	1.340984
O5	C24	1.404262
O5	C21	1.401429
O6	C22	1.201744
O7	C27	1.423368
O7	C25	1.311848
O8	C28	1.419356
O8	C26	1.312568
N9	C22	1.367788
N9	H31	1.024224
N10	C22	1.398311
N10	C23	1.364911
N10	H38	1.009808
N11	C26	1.325021
N11	C23	1.318660
N12	C23	1.331077
N12	C25	1.319556
N13	C26	1.322001
N13	C25	1.321747
C14	C15	1.401845
C14	C16	1.384360
C15	C17	1.392598
C16	C19	1.384784
C16	H29	1.080450
C17	C20	1.387344
C17	H30	1.080764
C18	C21	1.525308
C18	H33	1.094241
C18	H32	1.091536
C19	C20	1.383152
C19	H34	1.080513
C20	H35	1.082019
C21	H37	1.100079
C21	H36	1.093261
C24	H40	1.097418
C24	H41	1.096977
C24	H39	1.087955
C27	H44	1.090411
C27	H43	1.090283
C27	H42	1.086279
C28	H45	1.090195
C28	H47	1.089913
C28	H46	1.086493

Total SCF energy

	Value	Units
Total Energy	-1781.71661022	Eh
Nuclear Repulsion	3165.87057108	Eh
Electronic Energy	-4947.58718130	Eh
One Electron Energy	-8737.86613125	Eh
Two Electron Energy	3790.27894995	Eh
Potential Energy	-3557.07011480	Eh
Kinetic Energy	1775.35350458	Eh
Virial Ratio	2.00358413
Dispersion correction	-0.029562241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.42415	-10.01023	1.41393
y	16.21973	-14.04235	2.17739
z	16.96110	-15.22045	1.74065
μ [Debye]			7.94492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71661022	Eh
Final Single Point Energy	-1781.74617246
Nuclear Repulsion	3165.87057108	Eh
Dispersion correction	-0.029562241	Eh

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