sulfometuron_CONF187_water

Title:	sulfometuron_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426276
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_CONF187_water
S	-1.574455	0.306319	1.519214
O	-2.163897	1.267448	2.426672
O	-1.428008	-1.076557	1.937495
O	-1.961715	-3.000475	-0.566927
O	-0.567127	2.918486	0.554553
O	-0.177979	-1.670194	-0.806433
N	-0.034833	0.780727	1.130660
N	1.541338	2.197152	0.195287
N	3.659714	1.761805	-0.526644
N	2.386166	0.050630	0.489290
C	-2.476541	0.332157	-0.003887
C	-2.359508	-0.729818	-0.901390
C	-3.351742	1.380207	-0.240103
C	-3.141091	-0.721798	-2.047254
C	-4.110819	1.382652	-1.400851
C	-4.005295	0.334855	-2.300032
C	0.249927	2.022279	0.624017
C	-1.368231	-1.837039	-0.732205
C	2.569164	1.282026	0.054855
C	4.659064	0.906104	-0.706196
C	3.377220	-0.825816	0.299275
C	4.550065	-0.425098	-0.308245
C	5.904944	1.404999	-1.353325
C	3.146692	-2.216502	0.776807
C	-1.116732	-4.150111	-0.434419
H	-3.455787	2.186797	0.470588
H	-3.069084	-1.535979	-2.755850
H	-4.789846	2.201445	-1.592278
H	-4.601262	0.330928	-3.202065
H	1.738625	3.122002	-0.163010
H	5.361200	-1.120604	-0.470330
H	6.134965	0.817800	-2.243023
H	5.815655	2.450171	-1.638369
H	6.753408	1.299943	-0.675847
H	3.947263	-2.885487	0.470415
H	3.082860	-2.234823	1.866011
H	2.200203	-2.597140	0.392116
H	-1.784370	-4.992267	-0.283242
H	-0.455163	-4.053162	0.425656
H	-0.525292	-4.311431	-1.334457
H	0.705486	0.059275	1.037348

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	1.770385
S1	N7	1.657249
S1	O3	1.452154
S1	O2	1.447305
O4	C25	1.432905
O4	C18	1.316481
O5	C17	1.214738
O6	C18	1.204179
N7	C17	1.370849
N7	H41	1.037917
N8	C19	1.383330
N8	C17	1.371908
N8	H30	1.011260
N9	C20	1.327842
N9	C19	1.325756
N10	C21	1.336582
N10	C19	1.318544
C11	C12	1.395349
C11	C13	1.385707
C12	C18	1.495725
C12	C14	1.387062
C13	C15	1.386917
C13	H26	1.080044
C14	C16	1.388258
C14	H27	1.081750
C15	C16	1.384753
C15	H28	1.080807
C16	H29	1.081136
C20	C23	1.489929
C20	C22	1.393680
C21	C24	1.488351
C21	C22	1.380297
C22	H31	1.080713
C23	H34	1.090827
C23	H32	1.090539
C23	H33	1.087018
C24	H36	1.091227
C24	H37	1.090282
C24	H35	1.087350
C25	H39	1.089404
C25	H40	1.088988
C25	H38	1.085275

Solvation input


CPCM Dielectric	-0.04919319Eh
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	-1574.74751320	Eh
Nuclear Repulsion	2503.73331074	Eh
Electronic Energy	-4078.48082394	Eh
One Electron Energy	-7134.92486795	Eh
Two Electron Energy	3056.44404401	Eh
Potential Energy	-3143.83445971	Eh
Kinetic Energy	1569.08694651	Eh
Virial Ratio	2.00360755
Dispersion correction	-0.021972075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.91198	-13.68554	2.22644
y	-11.32640	9.13379	-2.19262
z	-9.47579	6.47285	-3.00294
μ [Debye]			11.01577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1574.7475132	Eh
Final Single Point Energy	-1574.76948527
CPCM Dielectric	-0.04919319	Eh
Nuclear Repulsion	2503.73331074	Eh
Dispersion correction	-0.021972075	Eh

Report data

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