orthosulfamuron_CONF431_water

Title:	orthosulfamuron_CONF431_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425827
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_CONF431_water
S	0.363527	-2.350334	0.706598
O	0.878383	-2.455224	2.050266
O	-0.668139	-3.243968	0.231018
O	1.899236	-1.292064	-2.869576
O	1.377127	0.374078	1.398665
O	-4.595211	-0.423884	-0.353459
O	-4.373378	3.959649	1.154128
N	1.611328	-2.491514	-0.344364
N	2.246107	0.880562	-2.397150
N	-0.320497	-0.839529	0.497268
N	-0.597739	1.402857	1.036015
N	-2.595590	0.461131	0.314836
N	-2.474201	2.687899	1.086933
C	2.864621	-1.859027	-0.151100
C	3.285692	-0.843315	-1.016631
C	2.418951	-0.424164	-2.159160
C	3.699408	-2.296777	0.867123
C	4.563161	-0.313686	-0.862716
C	4.954097	-1.732151	1.028413
C	5.394796	-0.748238	0.156187
C	1.508508	1.281510	-3.581759
C	2.574382	1.955148	-1.478614
C	0.230901	0.305134	1.008813
C	-1.952600	1.510274	0.797854
C	-3.902996	0.599897	0.115703
C	-3.777829	2.811760	0.878570
C	-4.569742	1.781971	0.384377
C	-3.921681	-1.655534	-0.606759
C	-3.600569	5.032816	1.687358
H	1.298241	-2.491630	-1.313992
H	3.381845	-3.096490	1.520313
H	4.917956	0.443613	-1.549503
H	5.596674	-2.082080	1.824892
H	6.384106	-0.325067	0.262085
H	-1.315464	-0.799055	0.229987
H	0.430805	1.269626	-3.408478
H	1.733961	0.633832	-4.424341
H	1.800245	2.294849	-3.848649
H	1.700792	2.596669	-1.357345
H	2.843810	1.580575	-0.497893
H	3.393940	2.566019	-1.858832
H	-5.632092	1.894594	0.226100
H	-3.152817	-1.544610	-1.371485
H	-4.684484	-2.337456	-0.971442
H	-3.486284	-2.069738	0.302658
H	-3.140937	4.765170	2.638102
H	-4.302449	5.846350	1.847446
H	-2.828285	5.358087	0.991303
H	-0.161023	2.238725	1.401939

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	N10	1.671598
S1	N8	1.637516
S1	O3	1.445369
S1	O2	1.442748
O4	C16	1.236141
O5	C23	1.212671
O6	C28	1.426452
O6	C25	1.321893
O7	C29	1.425923
O7	C26	1.322218
N8	C14	1.417086
N8	H30	1.018922
N9	C21	1.451933
N9	C22	1.451278
N9	C16	1.337469
N10	C23	1.369661
N10	H35	1.031037
N11	C24	1.379822
N11	C23	1.375638
N11	H49	1.011581
N12	C25	1.329744
N12	C24	1.321909
N13	C26	1.325972
N13	C24	1.320013
C14	C15	1.399327
C14	C17	1.387542
C15	C16	1.494088
C15	C18	1.391447
C17	C19	1.385302
C17	H31	1.080298
C18	C20	1.385141
C18	H32	1.082154
C19	C20	1.386751
C19	H33	1.081543
C20	H34	1.081213
C21	H36	1.091609
C21	H38	1.087748
C21	H37	1.086398
C22	H39	1.090603
C22	H41	1.090598
C22	H40	1.083840
C25	C27	1.383486
C26	C27	1.389899
C27	H42	1.079964
C28	H43	1.090074
C28	H45	1.090034
C28	H44	1.086223
C29	H46	1.089408
C29	H48	1.089365
C29	H47	1.086325

Solvation input


CPCM Dielectric	-0.05415050Eh
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	-1800.02053913	Eh
Nuclear Repulsion	3195.66013446	Eh
Electronic Energy	-4995.68067359	Eh
One Electron Energy	-8820.71210904	Eh
Two Electron Energy	3825.03143545	Eh
Potential Energy	-3593.39752696	Eh
Kinetic Energy	1793.37698783	Eh
Virial Ratio	2.00370449
Dispersion correction	-0.028520443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.65745	-4.03654	-0.37909
y	16.33692	-12.07501	4.26191
z	-9.06241	8.21284	-0.84957
μ [Debye]			11.08800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02053913	Eh
Final Single Point Energy	-1800.04905957
CPCM Dielectric	-0.0541505	Eh
Nuclear Repulsion	3195.66013446	Eh
Dispersion correction	-0.028520443	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License