mesosulfuron_CONF257_gas

Title:	mesosulfuron_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428928
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_gas
S	-0.580488	1.915538	1.384788
S	4.948177	-0.210584	-0.856894
O	-1.796401	2.606311	1.014684
O	0.093281	2.204574	2.624802
O	-1.586880	3.003864	-2.499579
O	5.832078	-1.206145	-0.293950
O	5.209227	0.424642	-2.134425
O	-1.825076	1.024423	-1.487540
O	1.084426	-0.551775	1.714435
O	-3.362659	-5.499440	0.440855
O	-5.041576	-1.172243	0.365433
N	4.854036	1.018173	0.245586
N	-0.996612	0.299995	1.342862
N	-0.608957	-1.987937	1.328238
N	-1.983268	-3.739553	0.889595
N	-2.839774	-1.540518	0.847254
C	0.609356	2.090919	0.070129
C	2.924180	2.369374	-0.527068
C	4.376567	2.336834	-0.126493
C	1.938909	2.183534	0.435277
C	0.221962	2.217784	-1.264482
C	2.544459	2.509621	-1.853284
C	1.206096	2.454124	-2.214427
C	-1.181944	2.008726	-1.729040
C	3.326289	-0.958472	-0.939741
C	-0.091094	-0.713106	1.484184
C	-1.873842	-2.428005	1.007195
C	-2.901637	2.905065	-3.036954
C	-3.186651	-4.197524	0.578148
C	-4.041788	-2.014574	0.534310
C	-4.286372	-3.370200	0.383030
C	-2.247070	-6.356787	0.622989
C	-4.795290	0.222668	0.494780
H	4.545193	2.981930	0.737046
H	5.003359	2.721928	-0.929416
H	2.208225	2.099603	1.479614
H	3.299290	2.648410	-2.616421
H	0.931442	2.568534	-3.254300
H	4.712402	0.719221	1.199747
H	-1.943436	0.056291	1.030947
H	3.404452	-1.812666	-1.610795
H	2.600030	-0.250338	-1.329046
H	3.022315	-1.291347	0.049493
H	-3.037211	3.787730	-3.654982
H	-3.648987	2.898668	-2.243490
H	-3.022261	2.008763	-3.645500
H	-5.261611	-3.755670	0.128957
H	-2.622110	-7.363716	0.460906
H	-1.836340	-6.279383	1.629984
H	-1.452900	-6.145194	-0.093594
H	-4.079147	0.576826	-0.246714
H	-5.755599	0.703703	0.329625
H	-4.435346	0.481595	1.491507
H	0.072231	-2.723208	1.442135

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	1.781801
S1	N13	1.668801
S1	O3	1.446578
S1	O4	1.440535
S2	C25	1.787938
S2	N12	1.653532
S2	O7	1.450429
S2	O6	1.445451
O5	C28	1.423769
O5	C24	1.322121
O8	C24	1.200331
O9	C26	1.208673
O10	C32	1.418716
O10	C29	1.320914
O11	C33	1.422380
O11	C30	1.318187
N12	C19	1.450960
N12	H39	1.009879
N13	C26	1.366129
N13	H40	1.026235
N14	C26	1.384809
N14	C27	1.377194
N14	H54	1.008768
N15	C29	1.324714
N15	C27	1.321349
N16	C30	1.329474
N16	C27	1.321453
C17	C21	1.395477
C17	C20	1.381891
C18	C19	1.506966
C18	C20	1.389749
C18	C22	1.386617
C19	H34	1.091001
C19	H35	1.088968
C20	H36	1.081765
C21	C24	1.493476
C21	C23	1.388082
C22	C23	1.387343
C22	H37	1.082317
C23	H38	1.081601
C25	H41	1.089069
C25	H43	1.087102
C25	H42	1.086492
C28	H46	1.090062
C28	H45	1.090027
C28	H44	1.086019
C29	C31	1.389936
C30	C31	1.385795
C31	H47	1.078996
C32	H50	1.090398
C32	H49	1.090289
C32	H48	1.086661
C33	H53	1.090902
C33	H51	1.090001
C33	H52	1.086676

Total SCF energy

	Value	Units
Total Energy	-2407.83844968	Eh
Nuclear Repulsion	4149.40229107	Eh
Electronic Energy	-6557.24074075	Eh
One Electron Energy	-11560.81362784	Eh
Two Electron Energy	5003.57288709	Eh
Potential Energy	-4807.52244150	Eh
Kinetic Energy	2399.68399182	Eh
Virial Ratio	2.00339814
Dispersion correction	-0.034484078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95135	4.80960	-2.14176
y	-4.88557	4.54137	-0.34420
z	-8.85490	7.86119	-0.99370
μ [Debye]			6.06476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83844968	Eh
Final Single Point Energy	-2407.87293376
Nuclear Repulsion	4149.40229107	Eh
Dispersion correction	-0.034484078	Eh

Report data

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