pyrazosulfuron_CONF93_gas

Title:	pyrazosulfuron_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426560
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF93_gas
S	1.668709	-1.697452	0.572916
O	1.484929	-1.475394	1.984078
O	2.204569	-2.940556	0.081928
O	1.890030	2.971346	1.094841
O	0.489378	1.239702	1.291805
O	0.858853	-1.543691	-2.271577
O	-3.392397	-0.219633	2.172716
O	-5.572831	0.549673	-1.853181
N	3.717607	-0.561952	-0.890591
N	0.177794	-1.419284	-0.103011
N	4.316831	0.585621	-1.170827
N	-1.279581	-0.961015	-1.853588
N	-2.319559	-0.603172	0.194256
N	-3.423574	-0.213202	-1.854796
C	2.652997	-0.384577	-0.086976
C	2.561684	0.976312	0.167784
C	3.640347	1.520412	-0.541677
C	4.241833	-1.770554	-1.501561
C	1.533733	1.703662	0.914783
C	-0.006136	-1.332341	-1.457383
C	0.959912	3.827585	1.762173
C	-2.384069	-0.578762	-1.125135
C	1.555516	5.214443	1.797237
C	-3.405239	-0.214448	0.855628
C	-4.499365	0.168936	-1.182981
C	-4.559422	0.193790	0.205270
C	-2.206282	-0.622387	2.849436
C	-5.526744	0.530445	-3.270834
H	3.934077	2.554444	-0.619438
H	-0.571434	-1.075873	0.508886
H	4.595418	-2.467966	-0.748627
H	5.069671	-1.455081	-2.126567
H	3.478257	-2.248162	-2.107037
H	0.773549	3.454023	2.771676
H	0.004567	3.823797	1.232053
H	2.501249	5.231132	2.337856
H	1.726325	5.602284	0.793390
H	0.869220	5.892334	2.304141
H	-5.442265	0.508255	0.739990
H	-1.366338	0.032985	2.621540
H	-2.439579	-0.555728	3.908469
H	-1.933827	-1.651368	2.610451
H	-6.502970	0.875933	-3.600253
H	-4.755262	1.195352	-3.660164
H	-5.346934	-0.473302	-3.656550
H	-1.395630	-0.905011	-2.854203

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	1.768593
S1	N10	1.660446
S1	O2	1.440300
S1	O3	1.439973
O4	C21	1.429544
O4	C19	1.329056
O5	C19	1.203363
O6	C20	1.206560
O7	C27	1.423738
O7	C24	1.317161
O8	C28	1.418532
O8	C25	1.321536
N9	C18	1.452176
N9	C15	1.345605
N9	N11	1.324585
N10	C20	1.369567
N10	H30	1.026495
N11	C17	1.314266
N12	C20	1.384386
N12	C22	1.377191
N12	H46	1.008878
N13	C24	1.329368
N13	C22	1.321193
N14	C25	1.324648
N14	C22	1.321594
C15	C16	1.387537
C16	C19	1.464148
C16	C17	1.401033
C17	H29	1.077751
C18	H31	1.085502
C18	H33	1.085246
C18	H32	1.084192
C21	C23	1.509751
C21	H35	1.092578
C21	H34	1.092418
C23	H38	1.089720
C23	H37	1.089635
C23	H36	1.089476
C24	C26	1.386276
C25	C26	1.389772
C26	H39	1.078993
C27	H42	1.090939
C27	H40	1.089475
C27	H41	1.086472
C28	H44	1.090350
C28	H45	1.090237
C28	H43	1.086690

Total SCF energy

	Value	Units
Total Energy	-1797.78191064	Eh
Nuclear Repulsion	3068.99963535	Eh
Electronic Energy	-4866.78154599	Eh
One Electron Energy	-8566.52844996	Eh
Two Electron Energy	3699.74690397	Eh
Potential Energy	-3589.21029446	Eh
Kinetic Energy	1791.42838382	Eh
Virial Ratio	2.00354663
Dispersion correction	-0.025117456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03232	3.73948	-1.29284
y	16.89445	-15.35995	1.53450
z	1.56829	-1.92537	-0.35708
μ [Debye]			5.18031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78191064	Eh
Final Single Point Energy	-1797.8070281
Nuclear Repulsion	3068.99963535	Eh
Dispersion correction	-0.025117456	Eh

Report data

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