azimsulfuron_CONF40_water

Title:	azimsulfuron_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427250
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_CONF40_water
S	-2.229871	1.006741	-1.424078
O	-2.892385	2.266432	-1.671432
O	-2.183255	0.009697	-2.469618
O	-1.131230	2.670873	0.714401
O	4.901968	-0.274769	1.511636
O	2.664907	-1.198607	-2.445932
N	-4.040488	0.668041	0.634306
N	-0.648702	1.262288	-1.000124
N	-4.237335	0.005827	1.760711
N	-0.262507	-1.684387	1.703386
N	-0.584059	-1.876596	-0.464340
N	0.689664	-2.351144	1.109093
N	0.955391	1.818931	0.590841
N	0.523867	-2.475490	-0.174064
N	2.935130	0.794443	1.047597
N	1.803996	0.322434	-0.969783
C	-2.882382	0.300210	0.048705
C	-2.302315	-0.669065	0.850741
C	-3.202699	-0.796757	1.912579
C	-1.057638	-1.391556	0.692461
C	-5.017610	1.659152	0.220614
C	-0.327986	1.971522	0.134897
C	1.938522	0.932246	0.194369
C	1.824114	-2.910946	1.811172
C	3.879160	-0.071090	0.700405
C	2.753368	-0.549832	-1.300337
C	3.843831	-0.796783	-0.484270
C	4.956727	0.429175	2.751401
C	1.560147	-0.941118	-3.311226
H	-3.134255	-1.455348	2.763196
H	0.084156	0.665916	-1.413712
H	-5.338567	1.486594	-0.801686
H	-4.615746	2.663284	0.319749
H	-5.872959	1.552305	0.877820
H	1.495747	-3.731458	2.443530
H	2.285857	-2.146269	2.428457
H	2.534264	-3.277028	1.078358
H	4.614334	-1.505013	-0.750918
H	5.869724	0.095344	3.235868
H	4.105591	0.189172	3.388122
H	5.003726	1.506962	2.601620
H	0.611988	-1.221169	-2.852168
H	1.722574	-1.564880	-4.185442
H	1.527220	0.102967	-3.622169
H	1.144054	2.308496	1.455958

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	1.758990
S1	N8	1.656845
S1	O3	1.445484
S1	O2	1.444621
O4	C22	1.212484
O5	C28	1.426728
O5	C25	1.321256
O6	C29	1.426720
O6	C26	1.319516
N7	C21	1.451967
N7	C17	1.348865
N7	N9	1.321387
N8	C22	1.376279
N8	H31	1.031405
N9	C19	1.318210
N10	C20	1.319073
N10	N12	1.305519
N11	C20	1.340794
N11	N14	1.292453
N12	C24	1.446814
N12	N14	1.299786
N13	C23	1.382008
N13	C22	1.370484
N13	H45	1.011778
N15	C25	1.326982
N15	C23	1.319172
N16	C26	1.330947
N16	C23	1.321067
C17	C18	1.385364
C18	C20	1.447849
C18	C19	1.398033
C19	H30	1.077950
C21	H33	1.086096
C21	H32	1.085305
C21	H34	1.083955
C24	H35	1.086711
C24	H36	1.085808
C24	H37	1.084133
C25	C27	1.389724
C26	C27	1.384218
C27	H38	1.079984
C28	H40	1.089701
C28	H41	1.089159
C28	H39	1.086147
C29	H42	1.090031
C29	H44	1.089901
C29	H43	1.086147

Solvation input


CPCM Dielectric	-0.05060068Eh
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	-1826.98935201	Eh
Nuclear Repulsion	3340.79374293	Eh
Electronic Energy	-5167.78309494	Eh
One Electron Energy	-9146.30076542	Eh
Two Electron Energy	3978.51767049	Eh
Potential Energy	-3647.56484939	Eh
Kinetic Energy	1820.57549738	Eh
Virial Ratio	2.00352298
Dispersion correction	-0.031031479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.57883	-8.29617	3.28267
y	-4.06642	2.67582	-1.39060
z	6.47697	-4.39058	2.08639
μ [Debye]			10.49941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98935201	Eh
Final Single Point Energy	-1827.02038349
CPCM Dielectric	-0.05060068	Eh
Nuclear Repulsion	3340.79374293	Eh
Dispersion correction	-0.031031479	Eh

Report data

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