foramsulfuron_CONF176_water

Title:	foramsulfuron_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428040
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF176_water
S	-1.154502	1.574739	-1.204733
O	-0.924592	1.220870	-2.591047
O	-1.579251	2.923637	-0.889334
O	-0.336176	-1.628608	-1.645771
O	-0.414901	1.814244	1.639278
O	-7.187137	-1.051577	1.068861
O	5.897807	-0.688549	1.663881
O	3.766797	-0.444256	-2.450528
N	0.280714	1.244002	-0.446029
N	0.078953	-1.928338	0.562925
N	-5.862672	0.678889	0.353961
N	1.709672	1.095625	1.376611
N	3.800493	0.212284	1.527899
N	2.732134	0.348680	-0.571933
C	-2.316746	0.446619	-0.471963
C	-1.988331	-0.872099	-0.161720
C	-3.592121	0.940675	-0.275616
C	-4.601837	0.110356	0.209963
C	-3.001207	-1.675376	0.343594
C	-0.658522	-1.496788	-0.470029
C	-4.293350	-1.211328	0.523583
C	-0.281610	-1.770760	1.958850
C	1.295867	-2.680539	0.327372
C	0.461778	1.414968	0.901699
C	2.791160	0.523838	0.736786
C	-7.025692	0.106781	0.738286
C	4.847189	-0.350735	0.937848
C	3.782771	-0.229926	-1.147198
C	4.899725	-0.613200	-0.426151
C	5.882128	-0.442298	3.068741
C	2.608063	-0.075678	-3.198726
H	-3.822430	1.974018	-0.500350
H	-2.786572	-2.704564	0.600253
H	-5.038719	-1.885978	0.910262
H	-5.936676	1.654757	0.103322
H	-0.658777	-2.703928	2.380887
H	-1.033361	-1.001282	2.102310
H	0.601697	-1.482204	2.528308
H	1.607509	-2.607380	-0.708886
H	2.096180	-2.303793	0.964215
H	1.149624	-3.734655	0.570700
H	1.809256	1.199676	2.378286
H	-7.842010	0.836082	0.709926
H	5.754583	-1.080536	-0.892019
H	5.784743	0.619728	3.290576
H	6.840229	-0.797513	3.437234
H	5.081977	-0.990630	3.564467
H	1.727462	-0.625022	-2.866594
H	2.825636	-0.346240	-4.227917
H	2.420560	0.996969	-3.148445
H	1.067909	0.864197	-0.994156

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	C15	1.777756
S1	N9	1.656763
S1	O2	1.449120
S1	O3	1.448935
O4	C20	1.226235
O5	C24	1.213264
O6	C26	1.215375
O7	C30	1.426365
O7	C27	1.321000
O8	C31	1.427696
O8	C28	1.320932
N9	C24	1.370542
N9	H51	1.031684
N10	C22	1.450325
N10	C23	1.449887
N10	C20	1.340559
N11	C18	1.390565
N11	C26	1.351898
N11	H35	1.010255
N12	C25	1.380555
N12	C24	1.372866
N12	H42	1.011976
N13	C27	1.326922
N13	C25	1.319727
N14	C28	1.330245
N14	C25	1.321707
C15	C16	1.393960
C15	C17	1.381747
C16	C20	1.501227
C16	C19	1.387989
C17	C18	1.394540
C17	H32	1.082287
C18	C21	1.392972
C19	C21	1.384691
C19	H33	1.082206
C21	H34	1.077148
C22	H36	1.091409
C22	H38	1.089852
C22	H37	1.085268
C23	H41	1.091676
C23	H40	1.089958
C23	H39	1.084575
C26	H43	1.095016
C27	C29	1.390015
C28	C29	1.383616
C29	H44	1.079916
C30	H47	1.089336
C30	H45	1.089309
C30	H46	1.086242
C31	H50	1.090072
C31	H48	1.089747
C31	H49	1.086175

Solvation input


CPCM Dielectric	-0.07543023Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1913.37243426	Eh
Nuclear Repulsion	3573.88872198	Eh
Electronic Energy	-5487.26115624	Eh
One Electron Energy	-9729.98444005	Eh
Two Electron Energy	4242.72328381	Eh
Potential Energy	-3819.74604610	Eh
Kinetic Energy	1906.37361185	Eh
Virial Ratio	2.00367128
Dispersion correction	-0.034530499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.53468	-9.52752	2.00716
y	-13.21351	12.26150	-0.95200
z	9.45610	-6.76749	2.68861
μ [Debye]			8.86487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37243426	Eh
Final Single Point Energy	-1913.40696476
CPCM Dielectric	-0.07543023	Eh
Nuclear Repulsion	3573.88872198	Eh
Dispersion correction	-0.034530499	Eh

Report data

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