sulfometuron_CONF186_gas

Title:	sulfometuron_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426303
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
sulfometuron_CONF186_gas
S	-1.410087	-0.011239	-1.715965
O	-1.234996	-1.442057	-1.844154
O	-1.894689	0.782692	-2.814776
O	-2.128680	-2.870808	1.069189
O	-0.474955	2.751410	-1.050515
O	-0.314825	-1.565258	0.985908
N	0.084924	0.546372	-1.234359
N	1.597771	2.118331	-0.430994
N	3.658589	1.879291	0.502758
N	2.475086	-0.025838	-0.244511
C	-2.457852	0.293033	-0.308970
C	-2.480143	-0.590119	0.769707
C	-3.317819	1.377335	-0.364166
C	-3.398579	-0.371841	1.787758
C	-4.209462	1.596140	0.674465
C	-4.252249	0.720229	1.745344
C	0.324785	1.859342	-0.923774
C	-1.503995	-1.713293	0.924447
C	2.612651	1.272871	-0.050068
C	4.647627	1.101577	0.910022
C	3.456328	-0.820018	0.179277
C	4.584060	-0.285157	0.773183
C	5.839470	1.762808	1.525039
C	3.257000	-2.284831	-0.022447
C	-1.308761	-4.022736	1.224957
H	-3.292058	2.042263	-1.214965
H	-3.442808	-1.053879	2.626299
H	-4.875777	2.446907	0.637226
H	-4.955129	0.880679	2.551796
H	1.763066	3.092099	-0.224862
H	5.388459	-0.918165	1.120510
H	5.670410	2.830412	1.637406
H	6.061493	1.335298	2.503278
H	6.723170	1.615971	0.901993
H	2.307781	-2.590730	0.417637
H	3.205278	-2.515165	-1.087311
H	4.061374	-2.869903	0.418159
H	-0.678956	-3.953226	2.112253
H	-0.675757	-4.172958	0.350446
H	-1.990749	-4.861896	1.327260
H	0.790479	-0.148860	-0.956710

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	C11	1.780457
S1	N7	1.666713
S1	O2	1.447180
S1	O3	1.439636
O4	C25	1.422487
O4	C18	1.323262
O5	C17	1.204754
O6	C18	1.199924
N7	C17	1.370360
N7	H41	1.028710
N8	C17	1.389389
N8	C19	1.374732
N8	H30	1.008978
N9	C19	1.329416
N9	C20	1.322460
N10	C21	1.331598
N10	C19	1.320370
C11	C12	1.394273
C11	C13	1.385027
C12	C18	1.496105
C12	C14	1.388380
C13	C15	1.386239
C13	H26	1.080117
C14	C16	1.386783
C14	H27	1.081796
C15	C16	1.384136
C15	H28	1.081280
C16	H29	1.081734
C20	C23	1.495313
C20	C22	1.394918
C21	C24	1.492013
C21	C22	1.382237
C22	H31	1.080922
C23	H34	1.091180
C23	H33	1.090418
C23	H32	1.086732
C24	H36	1.090717
C24	H35	1.090076
C24	H37	1.087870
C25	H38	1.090312
C25	H39	1.089968
C25	H40	1.086169

Total SCF energy

	Value	Units
Total Energy	-1574.72192429	Eh
Nuclear Repulsion	2494.33321937	Eh
Electronic Energy	-4069.05514366	Eh
One Electron Energy	-7114.67122790	Eh
Two Electron Energy	3045.61608425	Eh
Potential Energy	-3143.84546854	Eh
Kinetic Energy	1569.12354425	Eh
Virial Ratio	2.00356784
Dispersion correction	-0.021604152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.84506	-13.56482	1.28024
y	-8.93526	7.90358	-1.03167
z	12.86526	-10.54701	2.31824
μ [Debye]			7.22409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72192429	Eh
Final Single Point Energy	-1574.74352844
Nuclear Repulsion	2494.33321937	Eh
Dispersion correction	-0.021604152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License