azimsulfuron_CONF31_water

Title:	azimsulfuron_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427258
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_CONF31_water
S	-1.529144	1.527712	1.185704
O	-1.000563	1.046700	2.443469
O	-2.089134	2.857497	1.107167
O	-1.475937	1.968444	-1.707338
O	3.756016	-0.000328	1.151877
O	4.803989	-0.017003	-3.369207
N	-3.947585	0.684309	0.136046
N	-0.269671	1.386400	0.123198
N	-4.656523	-0.404213	-0.098983
N	-1.757191	-3.069319	1.629102
N	-0.266068	-1.564117	1.040966
N	-0.530682	-3.468716	1.827448
N	0.665589	1.323172	-2.002328
N	0.369923	-2.594532	1.491957
N	2.200947	0.658590	-0.389891
N	2.728837	0.661448	-2.690009
C	-2.725320	0.373354	0.622664
C	-2.652512	-1.008095	0.704249
C	-3.898418	-1.430674	0.232786
C	-1.568432	-1.862380	1.132872
C	-4.547467	1.978523	-0.136061
C	-0.429233	1.588687	-1.221892
C	1.921333	0.859299	-1.664747
C	-0.183340	-4.753348	2.398455
C	3.420617	0.211155	-0.109377
C	3.940087	0.210643	-2.394204
C	4.360415	-0.040037	-1.093576
C	2.802808	0.275451	2.177458
C	4.407209	0.221981	-4.717853
H	-4.257086	-2.440598	0.116824
H	0.596192	0.929405	0.443447
H	-4.739383	2.521466	0.784944
H	-5.490564	1.786985	-0.635230
H	-3.914793	2.568424	-0.789560
H	0.502915	-5.272059	1.736344
H	-1.090755	-5.334226	2.510406
H	0.280706	-4.610210	3.370159
H	5.351006	-0.405380	-0.866367
H	1.921402	-0.357864	2.086016
H	2.506244	1.324379	2.181058
H	3.304980	0.047528	3.113278
H	4.153801	1.268283	-4.884619
H	3.564001	-0.404315	-5.006927
H	5.268988	-0.037793	-5.326055
H	0.512511	1.466391	-2.991891

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	1.755105
S1	N8	1.653832
S1	O2	1.446632
S1	O3	1.445021
O4	C22	1.214686
O5	C28	1.427051
O5	C25	1.322112
O6	C29	1.425971
O6	C26	1.322415
N7	C21	1.452202
N7	C17	1.351822
N7	N9	1.320118
N8	C22	1.369543
N8	H31	1.030108
N9	C19	1.318490
N10	C20	1.318551
N10	N12	1.305061
N11	C20	1.339238
N11	N14	1.292143
N12	C24	1.448094
N12	N14	1.299169
N13	C23	1.380591
N13	C22	1.370479
N13	H45	1.011523
N15	C25	1.329090
N15	C23	1.320502
N16	C26	1.325840
N16	C23	1.319989
C17	C18	1.385770
C18	C20	1.445251
C18	C19	1.397545
C19	H30	1.077978
C21	H32	1.086218
C21	H34	1.084122
C21	H33	1.084107
C24	H37	1.086295
C24	H35	1.085540
C24	H36	1.083215
C25	C27	1.383823
C26	C27	1.389658
C27	H38	1.079986
C28	H40	1.090052
C28	H39	1.089186
C28	H41	1.086225
C29	H43	1.089408
C29	H42	1.089392
C29	H44	1.086303

Solvation input


CPCM Dielectric	-0.04516316Eh
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	-1826.99197565	Eh
Nuclear Repulsion	3197.02059700	Eh
Electronic Energy	-5024.01257266	Eh
One Electron Energy	-8859.75328062	Eh
Two Electron Energy	3835.74070797	Eh
Potential Energy	-3647.56407266	Eh
Kinetic Energy	1820.57209700	Eh
Virial Ratio	2.00352630
Dispersion correction	-0.025278293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.83699	-6.02399	1.81299
y	-6.71382	4.08686	-2.62696
z	-3.71842	2.92604	-0.79238
μ [Debye]			8.35928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99197565	Eh
Final Single Point Energy	-1827.01725395
CPCM Dielectric	-0.04516316	Eh
Nuclear Repulsion	3197.020597	Eh
Dispersion correction	-0.025278293	Eh

Report data

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