mesosulfuron_CONF257_water

Title:	mesosulfuron_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428863
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF257_water
S	-0.535475	1.948542	1.355957
S	4.983354	-0.288000	-0.597846
O	-1.738435	2.669377	0.982647
O	0.152198	2.292736	2.581794
O	-1.705299	2.934091	-2.390508
O	5.831161	-1.181304	0.178754
O	5.363598	0.062599	-1.959741
O	-1.857671	0.901224	-1.467322
O	1.046725	-0.473782	1.906964
O	-3.283878	-5.402366	0.180772
O	-5.017894	-1.102199	0.360687
N	4.904632	1.119266	0.246433
N	-1.009504	0.358394	1.418427
N	-0.606375	-1.929362	1.423274
N	-1.939014	-3.664933	0.812342
N	-2.822586	-1.477008	0.887980
C	0.625026	2.043002	0.016489
C	2.909633	2.288951	-0.687515
C	4.376168	2.337097	-0.352264
C	1.968204	2.145640	0.327477
C	0.181108	2.111165	-1.306244
C	2.474062	2.360210	-2.001279
C	1.122215	2.287152	-2.308060
C	-1.244049	1.910547	-1.703794
C	3.366940	-1.021718	-0.646426
C	-0.114499	-0.661679	1.607415
C	-1.852705	-2.364466	1.021420
C	-3.045694	2.838113	-2.889680
C	-3.124566	-4.112204	0.422891
C	-4.007338	-1.942567	0.502987
C	-4.227517	-3.285142	0.248779
C	-2.167257	-6.277905	0.324526
C	-4.805316	0.288526	0.597651
H	4.568028	3.130511	0.369148
H	4.958293	2.580695	-1.238800
H	2.293286	2.118062	1.358676
H	3.191232	2.477206	-2.803248
H	0.809258	2.343511	-3.341751
H	4.708706	0.990882	1.233295
H	-1.952047	0.110280	1.085178
H	3.461363	-1.988801	-1.139246
H	2.680484	-0.396088	-1.211021
H	3.000281	-1.163379	0.367308
H	-3.220579	3.754850	-3.444311
H	-3.762515	2.767641	-2.071616
H	-3.160928	1.982421	-3.553540
H	-5.189115	-3.662664	-0.066122
H	-2.533773	-7.264608	0.055749
H	-1.800510	-6.299359	1.350102
H	-1.352634	-6.004638	-0.345189
H	-4.109204	0.713035	-0.126233
H	-5.776160	0.759229	0.470052
H	-4.450657	0.478642	1.610892
H	0.082128	-2.659869	1.546724

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	C17	1.774784
S1	N13	1.660475
S1	O3	1.451233
S1	O4	1.447080
S2	C25	1.775809
S2	N12	1.642986
S2	O7	1.456799
S2	O6	1.455980
O5	C28	1.433542
O5	C24	1.316043
O8	C24	1.204651
O9	C26	1.213868
O10	C32	1.426210
O10	C29	1.322316
O11	C33	1.426695
O11	C30	1.322003
N12	C19	1.456305
N12	H39	1.014281
N13	C26	1.370146
N13	H40	1.030050
N14	C27	1.379906
N14	C26	1.372177
N14	H54	1.011393
N15	C29	1.325616
N15	C27	1.319991
N16	C30	1.329888
N16	C27	1.321385
C17	C21	1.396901
C17	C20	1.382525
C18	C19	1.505137
C18	C20	1.391774
C18	C22	1.385921
C19	H34	1.089381
C19	H35	1.088189
C20	H36	1.081578
C21	C24	1.493106
C21	C23	1.385745
C22	C23	1.388143
C22	H37	1.082208
C23	H38	1.081497
C25	H41	1.089512
C25	H43	1.087273
C25	H42	1.086923
C28	H45	1.089967
C28	H46	1.089127
C28	H44	1.085637
C29	C31	1.389549
C30	C31	1.384055
C31	H47	1.079980
C32	H50	1.089405
C32	H49	1.089390
C32	H48	1.086351
C33	H51	1.090315
C33	H53	1.090222
C33	H52	1.086453

Solvation input


CPCM Dielectric	-0.06891112Eh
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	-2407.87636260	Eh
Nuclear Repulsion	4158.11153853	Eh
Electronic Energy	-6565.98790114	Eh
One Electron Energy	-11578.63243034	Eh
Two Electron Energy	5012.64452920	Eh
Potential Energy	-4807.47271689	Eh
Kinetic Energy	2399.59635429	Eh
Virial Ratio	2.00345058
Dispersion correction	-0.034682478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.40529	4.56462	-2.84067
y	-4.66929	4.39500	-0.27429
z	-9.48494	7.62823	-1.85671
μ [Debye]			8.65406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.8763626	Eh
Final Single Point Energy	-2407.91104508
CPCM Dielectric	-0.06891112	Eh
Nuclear Repulsion	4158.11153853	Eh
Dispersion correction	-0.034682478	Eh

Report data

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