orthosulfamuron_CONF424_water

Title:	orthosulfamuron_CONF424_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425829
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_CONF424_water
S	0.341490	-2.274946	0.725481
O	0.902153	-2.320938	2.054710
O	-0.673695	-3.217177	0.311952
O	1.875821	-1.117169	-2.819036
O	1.327220	0.490544	1.164298
O	-4.748976	-0.498717	-0.035399
O	-4.472448	4.005639	1.045168
N	1.560717	-2.390857	-0.356819
N	2.459760	0.996996	-2.312171
N	-0.411529	-0.801909	0.490033
N	-0.681378	1.475197	0.862919
N	-2.715578	0.458022	0.386680
N	-2.566074	2.746649	0.942922
C	2.860401	-1.865501	-0.158902
C	3.351333	-0.859914	-1.000097
C	2.499015	-0.324129	-2.104105
C	3.676246	-2.409419	0.823599
C	4.675262	-0.454085	-0.862697
C	4.979463	-1.962889	0.972766
C	5.487722	-0.994697	0.120388
C	1.731618	1.504169	-3.460706
C	2.901020	2.011430	-1.373310
C	0.155960	0.384401	0.865989
C	-2.051917	1.551125	0.721156
C	-4.036373	0.568418	0.282448
C	-3.883721	2.841456	0.829076
C	-4.697336	1.764736	0.497146
C	-4.080676	-1.743668	-0.230745
C	-3.675095	5.131229	1.406473
H	1.238269	-2.341032	-1.322296
H	3.306063	-3.203538	1.455497
H	5.081969	0.291373	-1.533355
H	5.605204	-2.395691	1.741423
H	6.513748	-0.666581	0.213021
H	-1.423076	-0.802028	0.295107
H	0.672740	1.643533	-3.236303
H	1.822586	0.836543	-4.312099
H	2.150285	2.467946	-3.741452
H	2.078578	2.701533	-1.181012
H	3.196857	1.583239	-0.423512
H	3.736293	2.583944	-1.777328
H	-5.770629	1.854131	0.416918
H	-3.370299	-1.695292	-1.056032
H	-4.859887	-2.458849	-0.478192
H	-3.575998	-2.074706	0.677051
H	-2.965682	5.391049	0.621644
H	-3.137138	4.961661	2.338492
H	-4.373507	5.952119	1.542311
H	-0.232051	2.340562	1.131585

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	1.671021
S1	N8	1.634418
S1	O3	1.445478
S1	O2	1.443367
O4	C16	1.236289
O5	C23	1.213303
O6	C28	1.426425
O6	C25	1.321971
O7	C29	1.425926
O7	C26	1.322353
N8	C14	1.415750
N8	H30	1.019118
N9	C21	1.451395
N9	C22	1.450947
N9	C16	1.337985
N10	C23	1.367742
N10	H35	1.030157
N11	C24	1.379942
N11	C23	1.375129
N11	H49	1.011401
N12	C25	1.329493
N12	C24	1.321815
N13	C26	1.325950
N13	C24	1.320157
C14	C15	1.399939
C14	C17	1.388077
C15	C16	1.494103
C15	C18	1.391533
C17	C19	1.385646
C17	H31	1.080257
C18	C20	1.385211
C18	H32	1.082081
C19	C20	1.386460
C19	H33	1.081528
C20	H34	1.081189
C21	H36	1.091330
C21	H38	1.087643
C21	H37	1.085758
C22	H39	1.090702
C22	H41	1.090268
C22	H40	1.083044
C25	C27	1.383526
C26	C27	1.389774
C27	H42	1.079993
C28	H45	1.090128
C28	H43	1.089988
C28	H44	1.086224
C29	H47	1.089408
C29	H46	1.089371
C29	H48	1.086320

Solvation input


CPCM Dielectric	-0.05337121Eh
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	-1800.02044918	Eh
Nuclear Repulsion	3181.57272102	Eh
Electronic Energy	-4981.59317021	Eh
One Electron Energy	-8792.74926242	Eh
Two Electron Energy	3811.15609222	Eh
Potential Energy	-3593.39777386	Eh
Kinetic Energy	1793.37732468	Eh
Virial Ratio	2.00370425
Dispersion correction	-0.028137447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.79374	-5.02682	-0.23309
y	16.04045	-11.98882	4.05163
z	-8.54411	7.75929	-0.78483
μ [Debye]			10.50656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02044918	Eh
Final Single Point Energy	-1800.04858663
CPCM Dielectric	-0.05337121	Eh
Nuclear Repulsion	3181.57272102	Eh
Dispersion correction	-0.028137447	Eh

Report data

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