azimsulfuron_CONF19_octanol

Title:	azimsulfuron_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427307
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF19_octanol
S	-2.039147	1.031483	1.422422
O	-1.897142	0.020089	2.443848
O	-2.713214	2.269686	1.731532
O	-1.131876	2.769730	-0.744670
O	5.146398	0.478772	-1.763818
O	3.051526	-0.933287	2.129164
N	-3.866263	0.814708	-0.641594
N	-0.496787	1.341640	0.902164
N	-4.244076	0.025975	-1.630550
N	-1.305185	-2.986369	-0.986567
N	-0.367746	-1.640186	0.474696
N	-0.194783	-3.465913	-0.498887
N	1.014560	2.076683	-0.705056
N	0.380161	-2.687701	0.369253
N	3.086520	1.298034	-1.223217
N	2.022782	0.574318	0.753181
C	-2.801170	0.302906	0.012612
C	-2.474352	-0.894788	-0.606822
C	-3.423570	-1.003681	-1.630033
C	-1.399666	-1.829037	-0.359315
C	-4.599079	2.047709	-0.422264
C	-0.265173	2.111884	-0.210428
C	2.086039	1.276365	-0.363046
C	0.336115	-4.755780	-0.873445
C	4.116058	0.513696	-0.938502
C	3.060848	-0.209578	1.026917
C	4.166121	-0.289083	0.195052
C	5.104109	1.266896	-2.949570
C	1.976825	-0.783716	3.054114
H	-3.524484	-1.790579	-2.360795
H	0.257339	0.714278	1.218058
H	-3.938625	2.906596	-0.487882
H	-5.102339	2.038701	0.540543
H	-5.342929	2.109339	-1.209365
H	1.310835	-4.870581	-0.411315
H	0.432838	-4.806476	-1.954282
H	-0.329997	-5.542087	-0.526892
H	5.010842	-0.924986	0.416249
H	6.031905	1.055805	-3.475013
H	5.053666	2.332667	-2.725753
H	4.262179	0.994416	-3.586388
H	1.021729	-1.085365	2.625613
H	1.906457	0.240037	3.423965
H	2.213311	-1.443149	3.885188
H	1.145724	2.623849	-1.546041

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	C17	1.760417
S1	N8	1.657027
S1	O2	1.444436
S1	O3	1.443282
O4	C22	1.212167
O5	C28	1.424407
O5	C25	1.320593
O6	C29	1.425793
O6	C26	1.318632
N7	C21	1.451005
N7	C17	1.350685
N7	N9	1.320180
N8	C22	1.372874
N8	H31	1.030572
N9	C19	1.316595
N10	C20	1.319769
N10	N12	1.304142
N11	C20	1.340186
N11	N14	1.291422
N12	C24	1.444266
N12	N14	1.299939
N13	C23	1.380416
N13	C22	1.372448
N13	H45	1.011855
N15	C25	1.325216
N15	C23	1.319593
N16	C26	1.329288
N16	C23	1.320164
C17	C18	1.387436
C18	C20	1.445348
C18	C19	1.399940
C19	H30	1.078613
C21	H33	1.086439
C21	H32	1.085446
C21	H34	1.084730
C24	H37	1.087236
C24	H36	1.086340
C24	H35	1.084814
C25	C27	1.389930
C26	C27	1.385622
C27	H38	1.080210
C28	H41	1.090242
C28	H40	1.090186
C28	H39	1.086948
C29	H43	1.090785
C29	H42	1.089410
C29	H44	1.086951

Solvation input


CPCM Dielectric	-0.03912780Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.98878401	Eh
Nuclear Repulsion	3245.87788814	Eh
Electronic Energy	-5072.86667215	Eh
One Electron Energy	-8957.16742457	Eh
Two Electron Energy	3884.30075242	Eh
Potential Energy	-3647.57587789	Eh
Kinetic Energy	1820.58709388	Eh
Virial Ratio	2.00351628
Dispersion correction	-0.026315879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.85810	-7.43506	2.42304
y	-5.42419	3.39379	-2.03040
z	-6.03200	4.26229	-1.76972
μ [Debye]			9.20873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98878401	Eh
Final Single Point Energy	-1827.01509989
CPCM Dielectric	-0.0391278	Eh
Nuclear Repulsion	3245.87788814	Eh
Dispersion correction	-0.026315879	Eh

Report data

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