azimsulfuron_CONF32_octanol

Title:	azimsulfuron_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427296
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_CONF32_octanol
S	-2.082881	1.056375	-1.323726
O	-2.738892	2.309969	-1.609178
O	-2.007039	0.036801	-2.344050
O	-1.039567	2.785016	0.790849
O	2.941828	-1.021469	-2.240121
O	5.273701	0.458710	1.488754
N	-3.828901	0.892039	0.814363
N	-0.512386	1.331915	-0.872033
N	-4.186033	0.115042	1.819822
N	-1.369243	-2.986319	1.041438
N	-0.438877	-1.648056	-0.431644
N	-0.295045	-3.495809	0.504334
N	1.087886	2.047908	0.656761
N	0.276909	-2.721352	-0.368270
N	2.000760	0.515566	-0.833816
N	3.184434	1.271096	1.061331
C	-2.805084	0.351265	0.118212
C	-2.485160	-0.853924	0.726596
C	-3.394041	-0.936341	1.787985
C	-1.447064	-1.816434	0.434890
C	-4.537007	2.144621	0.624008
C	-0.212494	2.105258	0.222416
C	2.133604	1.237263	0.263606
C	0.250923	-4.782541	0.874946
C	3.018028	-0.278336	-1.153434
C	4.192842	0.477544	0.730315
C	4.170540	-0.348431	-0.387315
C	1.822555	-0.873149	-3.111103
C	5.316862	1.290661	2.644678
H	-3.485846	-1.719073	2.524464
H	0.208682	0.680166	-1.213053
H	-5.250371	2.222466	1.437473
H	-5.074014	2.152390	-0.320397
H	-3.852067	2.985547	0.668215
H	0.589379	-5.296684	-0.019607
H	-0.529246	-5.361713	1.356774
H	1.084960	-4.648246	1.560260
H	4.998667	-0.991028	-0.648628
H	1.744511	0.145682	-3.492722
H	0.887409	-1.156883	-2.629888
H	2.009300	-1.547669	-3.942749
H	5.244217	2.347081	2.385581
H	6.283017	1.101951	3.105541
H	4.527008	1.039862	3.352984
H	1.269801	2.602617	1.483031

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	1.760097
S1	N8	1.657228
S1	O3	1.444418
S1	O2	1.443375
O4	C22	1.212121
O5	C28	1.425967
O5	C25	1.318689
O6	C29	1.424839
O6	C26	1.320546
N7	C21	1.451417
N7	C17	1.351023
N7	N9	1.319930
N8	C22	1.373249
N8	H31	1.030054
N9	C19	1.316689
N10	C20	1.320071
N10	N12	1.304593
N11	C20	1.340027
N11	N14	1.291639
N12	C24	1.446068
N12	N14	1.299366
N13	C23	1.380305
N13	C22	1.372200
N13	H45	1.011690
N15	C25	1.329387
N15	C23	1.320163
N16	C26	1.325211
N16	C23	1.319755
C17	C18	1.387430
C18	C20	1.445393
C18	C19	1.399787
C19	H30	1.078656
C21	H33	1.086433
C21	H34	1.085474
C21	H32	1.084746
C24	H37	1.087800
C24	H35	1.085873
C24	H36	1.084556
C25	C27	1.385690
C26	C27	1.389902
C27	H38	1.080282
C28	H39	1.090752
C28	H40	1.089298
C28	H41	1.086962
C29	H44	1.090168
C29	H42	1.090152
C29	H43	1.086951

Solvation input


CPCM Dielectric	-0.03908411Eh
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	-1826.98830267	Eh
Nuclear Repulsion	3240.97941526	Eh
Electronic Energy	-5067.96771793	Eh
One Electron Energy	-8947.40733694	Eh
Two Electron Energy	3879.43961900	Eh
Potential Energy	-3647.56907355	Eh
Kinetic Energy	1820.58077088	Eh
Virial Ratio	2.00351950
Dispersion correction	-0.026194192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13998	-7.68458	2.45540
y	-5.39984	3.33871	-2.06113
z	5.49244	-3.84310	1.64934
μ [Debye]			9.16373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98830267	Eh
Final Single Point Energy	-1827.01449686
CPCM Dielectric	-0.03908411	Eh
Nuclear Repulsion	3240.97941526	Eh
Dispersion correction	-0.026194192	Eh

Report data

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