foramsulfuron_CONF156_gas

Title:	foramsulfuron_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428089
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF156_gas
S	-0.909487	1.260453	-1.315924
O	-1.502657	1.234715	-2.628431
O	-0.410867	2.496374	-0.745153
O	0.336260	0.854884	1.858892
O	-0.656863	-1.617393	-2.056652
O	-6.404163	-2.113386	1.352840
O	5.696104	-3.082739	-0.224311
O	4.348597	1.314937	0.407924
N	0.404399	0.238552	-1.265476
N	-0.938376	2.664736	2.348246
N	-5.056984	-1.529735	-0.408750
N	1.495186	-1.808284	-1.417678
N	3.590981	-2.442956	-0.824067
N	2.909089	-0.206233	-0.501419
C	-2.056912	0.538333	-0.168355
C	-1.915826	0.758290	1.197152
C	-3.102369	-0.203496	-0.680854
C	-4.041919	-0.771436	0.175563
C	-2.869668	0.198508	2.034663
C	-0.724059	1.447612	1.802202
C	-3.922499	-0.559001	1.548042
C	-2.041253	3.516908	1.966073
C	0.177021	3.345037	2.965256
C	0.330104	-1.084814	-1.614009
C	2.714729	-1.454977	-0.888071
C	-6.126081	-2.130989	0.182051
C	4.776613	-2.137577	-0.319883
C	4.102982	0.084020	0.004889
C	5.108806	-0.862623	0.121563
C	5.363197	-4.393723	-0.650640
C	3.300919	2.275532	0.349076
H	-3.176750	-0.344250	-1.751336
H	-2.789818	0.352766	3.103135
H	-4.638418	-0.979821	2.234744
H	-4.981119	-1.657829	-1.405064
H	-2.852718	2.941931	1.530828
H	-1.724073	4.260251	1.230871
H	-2.430353	4.037725	2.841699
H	0.852168	2.630393	3.426329
H	0.738789	3.935625	2.235459
H	-0.196020	4.019752	3.735666
H	1.418154	-2.779558	-1.678692
H	-6.735355	-2.660970	-0.569013
H	6.077797	-0.627035	0.533509
H	5.107998	-4.423440	-1.710237
H	4.529259	-4.805163	-0.081230
H	6.252274	-4.993553	-0.475144
H	2.450538	1.979802	0.963602
H	2.962861	2.446718	-0.674064
H	3.729107	3.195691	0.738056
H	1.246477	0.560510	-0.775236

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	C15	1.776220
S1	N9	1.665270
S1	O3	1.449794
S1	O2	1.440551
O4	C20	1.216066
O5	C24	1.205685
O6	C26	1.203489
O7	C30	1.418190
O7	C27	1.322093
O8	C31	1.422616
O8	C28	1.318302
N9	C24	1.370508
N9	H51	1.026201
N10	C22	1.445196
N10	C23	1.444860
N10	C20	1.351106
N11	C18	1.395276
N11	C26	1.361441
N11	H35	1.007375
N12	C24	1.385414
N12	C25	1.375716
N12	H42	1.008680
N13	C27	1.324077
N13	C25	1.322126
N14	C28	1.328900
N14	C25	1.321604
C15	C16	1.390286
C15	C17	1.380560
C16	C20	1.503848
C16	C19	1.387298
C17	C18	1.392394
C17	H32	1.082255
C18	C21	1.393947
C19	C21	1.385306
C19	H33	1.082499
C21	H34	1.077585
C22	H37	1.092558
C22	H38	1.090582
C22	H36	1.085593
C23	H40	1.094066
C23	H41	1.089923
C23	H39	1.085877
C26	H43	1.102811
C27	C29	1.389509
C28	C29	1.386156
C29	H44	1.078955
C30	H46	1.090396
C30	H45	1.090301
C30	H47	1.086763
C31	H49	1.091056
C31	H48	1.090067
C31	H50	1.086896

Total SCF energy

	Value	Units
Total Energy	-1913.34232733	Eh
Nuclear Repulsion	3490.65667012	Eh
Electronic Energy	-5403.99899745	Eh
One Electron Energy	-9563.35030221	Eh
Two Electron Energy	4159.35130476	Eh
Potential Energy	-3819.80002230	Eh
Kinetic Energy	1906.45769497	Eh
Virial Ratio	2.00361122
Dispersion correction	-0.030307776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63152	-4.11359	0.51793
y	7.73001	-7.76785	-0.03783
z	12.35932	-11.89271	0.46661
μ [Debye]			1.77454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.34232733	Eh
Final Single Point Energy	-1913.37263511
Nuclear Repulsion	3490.65667012	Eh
Dispersion correction	-0.030307776	Eh

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