mesosulfuron_CONF285_gas

Title:	mesosulfuron_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428923
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_CONF285_gas
S	-0.477888	1.235079	-1.902550
S	5.239576	0.228962	0.514732
O	0.207765	1.030208	-3.152955
O	-1.676072	2.044257	-1.829632
O	-1.512223	3.628918	1.340585
O	5.223276	1.129365	1.653443
O	6.387575	-0.609399	0.234784
O	-1.735022	1.419712	1.086276
O	1.100058	-1.233568	-1.274462
O	-3.632848	-5.371491	1.261793
O	-5.077574	-1.159129	-0.049749
N	4.958204	1.114317	-0.878182
N	-0.947625	-0.237483	-1.280949
N	-0.664288	-2.403144	-0.497034
N	-2.144176	-3.885479	0.379594
N	-2.883615	-1.744793	-0.284098
C	0.707711	1.875042	-0.735112
C	3.001355	2.470224	-0.316982
C	4.442475	2.466750	-0.750237
C	2.034830	1.875713	-1.121710
C	0.306892	2.477801	0.459647
C	2.611666	3.057284	0.874914
C	1.276434	3.075560	1.251017
C	-1.096034	2.429017	0.968834
C	3.800399	-0.808955	0.615648
C	-0.084898	-1.269827	-1.046449
C	-1.960075	-2.676361	-0.121846
C	-2.826816	3.712088	1.879140
C	-3.381333	-4.179374	0.750576
C	-4.119729	-2.053929	0.092908
C	-4.442458	-3.289644	0.630564
C	-2.560369	-6.289451	1.399861
C	-4.747972	0.120729	-0.575350
H	5.037638	3.084920	-0.072772
H	4.517308	2.917039	-1.741876
H	2.322559	1.409297	-2.054123
H	3.355531	3.503089	1.521878
H	0.994016	3.547024	2.182365
H	5.728129	1.005863	-1.524593
H	-1.909648	-0.326789	-0.937063
H	3.719067	-1.406935	-0.286963
H	2.909046	-0.198531	0.729015
H	3.926647	-1.450220	1.486591
H	-2.976766	4.756130	2.137959
H	-2.937337	3.093670	2.770003
H	-3.572331	3.409773	1.143579
H	-5.445957	-3.541818	0.936495
H	-2.996144	-7.185607	1.833443
H	-1.782661	-5.907028	2.061631
H	-2.109058	-6.533535	0.437825
H	-4.342266	0.054750	-1.585836
H	-5.683878	0.672185	-0.605407
H	-4.035254	0.647030	0.059749
H	-0.014248	-3.157867	-0.338094

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	1.782725
S1	N13	1.665977
S1	O4	1.447664
S1	O3	1.440696
S2	C25	1.777269
S2	N12	1.674286
S2	O6	1.451776
S2	O7	1.448835
O5	C28	1.423065
O5	C24	1.323320
O8	C24	1.200331
O9	C26	1.207239
O10	C32	1.418423
O10	C29	1.321267
O11	C33	1.422298
O11	C30	1.318516
N12	C19	1.453073
N12	H39	1.011135
N13	C26	1.365658
N13	H40	1.025535
N14	C26	1.386347
N14	C27	1.376400
N14	H54	1.008673
N15	C29	1.324598
N15	C27	1.321855
N16	C30	1.328788
N16	C27	1.321768
C17	C21	1.396934
C17	C20	1.382282
C18	C19	1.504842
C18	C20	1.391115
C18	C22	1.384599
C19	H34	1.093303
C19	H35	1.091654
C20	H36	1.081539
C21	C24	1.493269
C21	C23	1.386937
C22	C23	1.387311
C22	H37	1.081961
C23	H38	1.081410
C25	H43	1.088899
C25	H42	1.086269
C25	H41	1.085772
C28	H45	1.090088
C28	H46	1.090063
C28	H44	1.086046
C29	C31	1.389967
C30	C31	1.385720
C31	H47	1.078979
C32	H49	1.090420
C32	H50	1.090308
C32	H48	1.086733
C33	H51	1.090886
C33	H53	1.090097
C33	H52	1.086705

Total SCF energy

	Value	Units
Total Energy	-2407.83914461	Eh
Nuclear Repulsion	4125.77859199	Eh
Electronic Energy	-6533.61773660	Eh
One Electron Energy	-11514.21099707	Eh
Two Electron Energy	4980.59326047	Eh
Potential Energy	-4807.53138141	Eh
Kinetic Energy	2399.69223680	Eh
Virial Ratio	2.00339498
Dispersion correction	-0.033801817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.21922	4.59441	-1.62481
y	-1.38347	1.47028	0.08681
z	8.95150	-7.89804	1.05346
μ [Debye]			4.92697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83914461	Eh
Final Single Point Energy	-2407.87294642
Nuclear Repulsion	4125.77859199	Eh
Dispersion correction	-0.033801817	Eh

Report data

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