mesosulfuron_CONF288_water

Title:	mesosulfuron_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428852
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_CONF288_water
S	-0.273088	1.519574	1.156353
S	5.706996	0.520113	0.551451
O	-1.444777	2.375949	1.119976
O	0.632947	1.596747	2.282079
O	-1.940579	3.254018	-2.046327
O	6.627684	1.045247	1.549698
O	6.227387	-0.280719	-0.549963
O	-2.144080	1.082621	-1.545213
O	1.119250	-1.077386	1.027202
O	-3.992501	-5.434621	0.045355
O	-5.161197	-0.989770	0.681952
N	4.904884	1.804707	-0.062748
N	-0.889742	-0.018438	1.049505
N	-0.744726	-2.317781	0.758505
N	-2.359860	-3.875035	0.405097
N	-2.959587	-1.612815	0.717085
C	0.655329	1.764434	-0.334354
C	2.807806	1.951540	-1.383969
C	4.312339	1.848311	-1.376456
C	2.038148	1.710367	-0.255822
C	0.006457	2.092702	-1.521841
C	2.165352	2.287774	-2.569635
C	0.785283	2.369008	-2.637686
C	-1.477787	2.077186	-1.680989
C	4.489745	-0.462680	1.383140
C	-0.091323	-1.126391	0.955532
C	-2.087479	-2.601338	0.621752
C	-3.347814	3.356420	-2.295580
C	-3.643043	-4.179347	0.271484
C	-4.242890	-1.936010	0.586897
C	-4.659400	-3.235549	0.356420
C	-2.976196	-6.429189	-0.061425
C	-4.750393	0.355374	0.919499
H	4.733462	2.689547	-1.928899
H	4.603354	0.957382	-1.934512
H	2.516329	1.491885	0.687252
H	2.748548	2.495868	-3.457917
H	0.314238	2.635063	-3.574220
H	5.026803	2.673942	0.439015
H	-1.899703	-0.139704	0.889491
H	3.743729	-0.800657	0.668365
H	4.023331	0.123280	2.171482
H	4.990152	-1.326641	1.818862
H	-3.657707	2.688216	-3.097609
H	-3.521116	4.385375	-2.593988
H	-3.921876	3.140109	-1.395235
H	-5.701682	-3.496738	0.248281
H	-2.405002	-6.523161	0.861428
H	-2.296451	-6.224094	-0.887710
H	-3.499335	-7.361676	-0.253557
H	-4.151062	0.740579	0.094850
H	-5.667303	0.933733	0.989630
H	-4.200688	0.450768	1.855873
H	-0.129324	-3.116787	0.683388

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	1.773167
S1	N13	1.660470
S1	O3	1.451743
S1	O4	1.447105
S2	C25	1.771804
S2	N12	1.634260
S2	O7	1.457824
S2	O6	1.455998
O5	C28	1.432803
O5	C24	1.316276
O8	C24	1.204799
O9	C26	1.213682
O10	C32	1.425989
O10	C29	1.322486
O11	C33	1.426394
O11	C30	1.322004
N12	C19	1.441818
N12	H39	1.011039
N13	C26	1.368891
N13	H40	1.029724
N14	C27	1.379163
N14	C26	1.373013
N14	H54	1.011322
N15	C29	1.325525
N15	C27	1.320392
N16	C30	1.329763
N16	C27	1.321680
C17	C21	1.392451
C17	C20	1.386102
C18	C19	1.508089
C18	C22	1.389822
C18	C20	1.386814
C19	H34	1.090970
C19	H35	1.090812
C20	H36	1.079713
C21	C24	1.492833
C21	C23	1.388533
C22	C23	1.384132
C22	H37	1.082805
C23	H38	1.081557
C25	H43	1.089353
C25	H42	1.087370
C25	H41	1.087047
C28	H46	1.089476
C28	H44	1.088936
C28	H45	1.085278
C29	C31	1.389586
C30	C31	1.383980
C31	H47	1.079938
C32	H49	1.089433
C32	H48	1.089381
C32	H50	1.086334
C33	H53	1.089987
C33	H51	1.089783
C33	H52	1.086343

Solvation input


CPCM Dielectric	-0.06751043Eh
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	-2407.87544303	Eh
Nuclear Repulsion	4082.11159371	Eh
Electronic Energy	-6489.98703674	Eh
One Electron Energy	-11427.59918392	Eh
Two Electron Energy	4937.61214718	Eh
Potential Energy	-4807.46695738	Eh
Kinetic Energy	2399.59151435	Eh
Virial Ratio	2.00345222
Dispersion correction	-0.032700026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.61744	5.45219	-3.16525
y	-3.45974	3.30975	-0.14999
z	-8.01312	5.21153	-2.80159
μ [Debye]			10.75098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87544303	Eh
Final Single Point Energy	-2407.90814306
CPCM Dielectric	-0.06751043	Eh
Nuclear Repulsion	4082.11159371	Eh
Dispersion correction	-0.032700026	Eh

Report data

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