cinosulfuron_CONF259_gas

Title:	cinosulfuron_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426871
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF259_gas
S	-2.297705	-1.586930	-0.058951
O	-1.505740	1.028999	1.016583
O	-1.998489	-1.845585	1.332422
O	-2.983206	-2.568526	-0.861412
O	1.096651	2.847762	2.723720
O	-1.445952	-0.628625	-2.800234
O	2.999769	-1.526538	1.588535
O	5.167114	0.214764	-1.941074
N	-0.789644	-1.270869	-0.714934
N	0.747376	-0.498047	-2.281324
N	2.985449	-0.143435	-2.125558
N	1.812825	-1.021874	-0.281684
N	4.128709	-0.662750	-0.122962
C	-3.158243	-0.051281	-0.232954
C	-2.677056	1.114483	0.375600
C	-4.338677	-0.040954	-0.956098
C	-3.420279	2.284120	0.256134
C	-0.940298	2.185135	1.595793
C	-5.074682	1.127104	-1.066164
C	-4.610797	2.279229	-0.455852
C	0.405931	1.765966	2.172639
C	-0.585340	-0.802687	-1.979900
C	1.884198	-0.559887	-1.530879
C	0.697754	3.197749	4.021215
C	2.967423	-1.060904	0.364086
C	4.070367	-0.212572	-1.365004
C	1.801567	-2.041918	2.157706
C	6.377782	0.184008	-1.196834
H	-4.674167	-0.948671	-1.436626
H	-3.082542	3.204912	0.710530
H	0.009455	-1.318878	-0.079528
H	-1.599332	2.584146	2.375925
H	-0.790588	2.969730	0.845416
H	-5.996524	1.134983	-1.629886
H	-5.175514	3.198700	-0.535568
H	0.254245	0.960852	2.906262
H	1.024615	1.362970	1.367219
H	0.880916	-0.146011	-3.218463
H	1.372875	3.976715	4.372197
H	-0.324085	3.592340	4.070416
H	0.763417	2.349454	4.713628
H	1.400993	-2.871181	1.574071
H	1.030448	-1.277165	2.254112
H	2.078110	-2.398190	3.145662
H	6.315741	0.804200	-0.302899
H	7.138671	0.578410	-1.864365
H	6.640476	-0.830389	-0.897846

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	C14	1.768904
S1	N9	1.674651
S1	O3	1.446496
S1	O4	1.441314
O2	C18	1.411332
O2	C15	1.337964
O5	C24	1.401821
O5	C21	1.396806
O6	C22	1.201623
O7	C27	1.423116
O7	C25	1.310396
O8	C28	1.421463
O8	C26	1.310468
N9	C22	1.364212
N9	H31	1.022059
N10	C22	1.399926
N10	C23	1.363582
N10	H38	1.009946
N11	C26	1.326751
N11	C23	1.319026
N12	C23	1.333797
N12	C25	1.323495
N13	C26	1.322396
N13	C25	1.320730
C14	C15	1.400316
C14	C16	1.384366
C15	C17	1.390936
C16	C19	1.384983
C16	H29	1.080468
C17	C20	1.387185
C17	H30	1.080925
C18	C21	1.523413
C18	H32	1.096422
C18	H33	1.095932
C19	C20	1.383858
C19	H34	1.080573
C20	H35	1.081983
C21	H36	1.099736
C21	H37	1.092647
C24	H41	1.096974
C24	H40	1.096484
C24	H39	1.088928
C27	H42	1.090306
C27	H43	1.090305
C27	H44	1.086031
C28	H45	1.089774
C28	H47	1.089680
C28	H46	1.086325

Total SCF energy

	Value	Units
Total Energy	-1781.71816068	Eh
Nuclear Repulsion	3055.37849841	Eh
Electronic Energy	-4837.09665909	Eh
One Electron Energy	-8516.48207225	Eh
Two Electron Energy	3679.38541316	Eh
Potential Energy	-3557.07310489	Eh
Kinetic Energy	1775.35494421	Eh
Virial Ratio	2.00358419
Dispersion correction	-0.025624748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.94812	-5.92477	1.02336
y	16.36104	-14.63170	1.72934
z	17.99809	-16.77935	1.21874
μ [Debye]			5.97360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71816068	Eh
Final Single Point Energy	-1781.74378542
Nuclear Repulsion	3055.37849841	Eh
Dispersion correction	-0.025624748	Eh

Report data

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