sulfometuron_CONF221_water

Title:	sulfometuron_CONF221_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426268
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_CONF221_water
S	-1.878333	0.515497	1.483605
O	-2.635606	1.628267	2.020302
O	-2.069553	-0.799452	2.068462
O	-0.096210	-1.793834	0.143937
O	0.413142	-0.107377	3.395196
O	-1.882305	-3.049720	-0.345199
N	-0.261514	0.919536	1.469169
N	1.944110	0.304040	1.783845
N	3.621627	0.116209	0.243819
N	1.549816	1.058525	-0.380506
C	-2.151827	0.420064	-0.265645
C	-1.872079	-0.756979	-0.961534
C	-2.687629	1.526783	-0.904683
C	-2.154718	-0.805945	-2.318778
C	-2.933459	1.469929	-2.268578
C	-2.669415	0.306282	-2.971031
C	0.665193	0.327550	2.291967
C	-1.306771	-1.991823	-0.334381
C	2.379220	0.503591	0.484453
C	4.063460	0.281980	-0.999499
C	1.965346	1.198954	-1.640889
C	3.246682	0.819172	-1.991115
C	5.460545	-0.133533	-1.308661
C	0.984060	1.736040	-2.623201
C	0.539383	-2.891907	0.807337
H	-2.917634	2.428424	-0.354704
H	-1.959247	-1.712230	-2.875991
H	-3.342154	2.333824	-2.773205
H	-2.868568	0.255889	-4.032419
H	2.631611	-0.100090	2.406178
H	3.606127	0.935616	-3.003713
H	5.467956	-0.892437	-2.091943
H	6.036691	0.713693	-1.682472
H	5.960778	-0.534637	-0.430870
H	0.282202	2.419057	-2.148007
H	1.478485	2.246314	-3.447337
H	0.405957	0.911448	-3.046760
H	0.011610	-3.149070	1.724279
H	1.542927	-2.556489	1.048549
H	0.602434	-3.765132	0.161020
H	0.120828	1.210745	0.542146

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	1.773071
S1	N7	1.666601
S1	O3	1.451797
S1	O2	1.449056
O4	C25	1.431727
O4	C18	1.316604
O5	C17	1.212355
O6	C18	1.204368
N7	C17	1.373401
N7	H41	1.044203
N8	C19	1.384760
N8	C17	1.376361
N8	H30	1.011572
N9	C20	1.329863
N9	C19	1.323459
N10	C21	1.334523
N10	C19	1.320612
C11	C12	1.395690
C11	C13	1.385742
C12	C18	1.495906
C12	C14	1.387225
C13	C15	1.387038
C13	H26	1.080896
C14	C16	1.388307
C14	H27	1.081687
C15	C16	1.384642
C15	H28	1.080738
C16	H29	1.081086
C20	C23	1.489993
C20	C22	1.392481
C21	C24	1.488731
C21	C22	1.381562
C22	H31	1.080794
C23	H32	1.090652
C23	H33	1.090629
C23	H34	1.087030
C24	H37	1.092500
C24	H35	1.088543
C24	H36	1.088134
C25	H38	1.088788
C25	H40	1.088220
C25	H39	1.085260

Solvation input


CPCM Dielectric	-0.06202381Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1574.74106424	Eh
Nuclear Repulsion	2594.91567357	Eh
Electronic Energy	-4169.65673781	Eh
One Electron Energy	-7315.21623271	Eh
Two Electron Energy	3145.55949491	Eh
Potential Energy	-3143.83554547	Eh
Kinetic Energy	1569.09448123	Eh
Virial Ratio	2.00359863
Dispersion correction	-0.026319929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.21016	-12.71175	3.49842
y	0.26108	1.15500	1.41607
z	-18.99065	13.13551	-5.85514
μ [Debye]			17.70647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.74106424	Eh
Final Single Point Energy	-1574.76738417
CPCM Dielectric	-0.06202381	Eh
Nuclear Repulsion	2594.91567357	Eh
Dispersion correction	-0.026319929	Eh

Report data

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