orthosulfamuron_CONF396_gas

Title:	orthosulfamuron_CONF396_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425912
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF396_gas
S	1.825153	0.905397	2.031917
O	1.810563	2.317474	1.745068
O	2.304916	0.364480	3.267973
O	0.027848	-1.924189	-0.965054
O	0.461510	-1.754034	2.315840
O	-5.313090	-0.723606	-1.004771
O	-2.240395	2.761252	-1.010601
N	2.697544	0.149578	0.820699
N	2.149776	-2.595977	-0.545681
N	0.237143	0.450955	1.777973
N	-1.516613	-1.038895	1.487182
N	-3.415427	-0.880152	0.248542
N	-1.877924	0.907594	0.269060
C	2.413734	0.508647	-0.519359
C	1.723630	-0.345931	-1.384442
C	1.220117	-1.692063	-0.957339
C	2.830318	1.756119	-0.976037
C	1.422803	0.081892	-2.673119
C	2.537210	2.161847	-2.266064
C	1.826366	1.328403	-3.117852
C	1.692723	-3.873008	-0.037603
C	3.538390	-2.562057	-0.954626
C	-0.204360	-0.844216	1.885296
C	-2.293480	-0.295900	0.628687
C	-4.176206	-0.193022	-0.588088
C	-2.638826	1.574448	-0.590559
C	-3.837378	1.068556	-1.065348
C	-5.660141	-2.019401	-0.543976
C	-0.961831	3.232448	-0.607308
H	2.745218	-0.848453	1.003693
H	3.386696	2.402620	-0.313790
H	0.863232	-0.573826	-3.327301
H	2.869744	3.133061	-2.607322
H	1.591067	1.646331	-4.124486
H	-0.352660	1.092713	1.234554
H	1.536964	-4.595564	-0.842451
H	0.766451	-3.753393	0.512805
H	2.444228	-4.269847	0.643287
H	3.742196	-3.348397	-1.686783
H	3.799236	-1.611656	-1.411315
H	4.197251	-2.723787	-0.099787
H	-4.459505	1.610723	-1.760396
H	-4.917177	-2.763755	-0.831658
H	-6.610732	-2.253414	-1.016095
H	-5.776312	-2.046335	0.539911
H	-0.828543	4.185412	-1.112081
H	-0.163451	2.552872	-0.910088
H	-0.904063	3.392348	0.470352
H	-1.830594	-1.991365	1.597383

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	N8	1.673134
S1	N10	1.671162
S1	O2	1.440992
S1	O3	1.431991
O4	C16	1.214680
O5	C23	1.206864
O6	C28	1.418401
O6	C25	1.321987
O7	C29	1.421055
O7	C26	1.320487
N8	C14	1.416063
N8	H30	1.015788
N9	C21	1.448395
N9	C22	1.447976
N9	C16	1.360437
N10	C23	1.372556
N10	H35	1.027144
N11	C23	1.385064
N11	C24	1.375710
N11	H49	1.008924
N12	C25	1.323209
N12	C24	1.320843
N13	C26	1.327634
N13	C24	1.323033
C14	C15	1.398183
C14	C17	1.392222
C15	C16	1.499338
C15	C18	1.390762
C17	C19	1.383726
C17	H31	1.079857
C18	C20	1.383633
C18	H32	1.082146
C19	C20	1.387613
C19	H33	1.081801
C20	H34	1.081553
C21	H36	1.092762
C21	H38	1.088968
C21	H37	1.084083
C22	H39	1.093582
C22	H41	1.091331
C22	H40	1.086217
C25	C27	1.390741
C26	C27	1.384875
C27	H42	1.078925
C28	H45	1.090428
C28	H43	1.090330
C28	H44	1.086868
C29	H47	1.091288
C29	H48	1.090989
C29	H46	1.086601

Total SCF energy

	Value	Units
Total Energy	-1799.98993676	Eh
Nuclear Repulsion	3330.45084455	Eh
Electronic Energy	-5130.44078132	Eh
One Electron Energy	-9089.28851391	Eh
Two Electron Energy	3958.84773260	Eh
Potential Energy	-3593.43521066	Eh
Kinetic Energy	1793.44527390	Eh
Virial Ratio	2.00364921
Dispersion correction	-0.033329472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.64203	-2.83063	-0.18860
y	-9.74180	9.04792	-0.69387
z	-13.68024	11.52794	-2.15230
μ [Debye]			5.76794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.98993676	Eh
Final Single Point Energy	-1800.02326624
Nuclear Repulsion	3330.45084455	Eh
Dispersion correction	-0.033329472	Eh

Report data

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