sulfometuron_CONF188_gas

Title:	sulfometuron_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426301
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_CONF188_gas
S	-1.392176	-0.056991	-1.739349
O	-1.214456	-1.490537	-1.826224
O	-1.866189	0.705557	-2.865139
O	-2.126469	-2.826928	1.167925
O	-0.471831	2.721869	-1.117851
O	-0.322870	-1.514516	1.013467
N	0.096991	0.516369	-1.260557
N	1.600923	2.107385	-0.479264
N	3.669932	1.892256	0.442988
N	2.483863	-0.030351	-0.253615
C	-2.457645	0.284927	-0.354459
C	-2.495215	-0.567166	0.748900
C	-3.321375	1.362955	-0.454928
C	-3.434437	-0.325725	1.742598
C	-4.232514	1.606929	0.560970
C	-4.292388	0.760222	1.654092
C	0.330703	1.835130	-0.972200
C	-1.511058	-1.673635	0.960932
C	2.620453	1.272450	-0.088159
C	4.663976	1.124857	0.857535
C	3.470116	-0.813774	0.178292
C	4.602373	-0.264649	0.749783
C	5.856109	1.799939	1.456553
C	3.270415	-2.282821	0.010762
C	-1.297441	-3.958521	1.403207
H	-3.283642	2.003777	-1.323567
H	-3.491200	-0.984335	2.598819
H	-4.900620	2.453962	0.487624
H	-5.011229	0.938946	2.442416
H	1.763063	3.085633	-0.292879
H	5.411890	-0.888596	1.101596
H	5.736425	2.879828	1.435115
H	5.997818	1.485218	2.491411
H	6.764595	1.536504	0.913692
H	4.083341	-2.857347	0.449459
H	2.329790	-2.580730	0.474462
H	3.199432	-2.535995	-1.047636
H	-0.642155	-4.148689	0.553275
H	-1.972079	-4.799297	1.536237
H	-0.689295	-3.832681	2.299488
H	0.802483	-0.171055	-0.964055

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	1.780464
S1	N7	1.666014
S1	O2	1.447130
S1	O3	1.439990
O4	C25	1.422374
O4	C18	1.323504
O5	C17	1.204816
O6	C18	1.199946
N7	C17	1.370001
N7	H41	1.028681
N8	C17	1.389449
N8	C19	1.374598
N8	H30	1.008959
N9	C19	1.329542
N9	C20	1.322450
N10	C21	1.331537
N10	C19	1.320350
C11	C12	1.394588
C11	C13	1.385015
C12	C18	1.495927
C12	C14	1.388477
C13	C15	1.386271
C13	H26	1.080097
C14	C16	1.386793
C14	H27	1.081713
C15	C16	1.383985
C15	H28	1.081300
C16	H29	1.081725
C20	C23	1.495239
C20	C22	1.395038
C21	C24	1.491994
C21	C22	1.382080
C22	H31	1.080926
C23	H33	1.090900
C23	H34	1.090616
C23	H32	1.086713
C24	H37	1.090570
C24	H36	1.090203
C24	H35	1.087834
C25	H40	1.090411
C25	H38	1.089930
C25	H39	1.086157

Total SCF energy

	Value	Units
Total Energy	-1574.72189678	Eh
Nuclear Repulsion	2493.26997470	Eh
Electronic Energy	-4067.99187148	Eh
One Electron Energy	-7112.55817287	Eh
Two Electron Energy	3044.56630139	Eh
Potential Energy	-3143.84694029	Eh
Kinetic Energy	1569.12504351	Eh
Virial Ratio	2.00356686
Dispersion correction	-0.021554079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.81531	-13.54568	1.26963
y	-8.56533	7.59844	-0.96689
z	13.18778	-10.82578	2.36199
μ [Debye]			7.24562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.72189678	Eh
Final Single Point Energy	-1574.74345086
Nuclear Repulsion	2493.2699747	Eh
Dispersion correction	-0.021554079	Eh

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