pyrazosulfuron_CONF38_gas

Title:	pyrazosulfuron_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426616
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_CONF38_gas
S	1.872196	-0.922450	-1.504532
O	2.321365	-2.200243	-1.993626
O	1.906723	0.245714	-2.346226
O	2.181438	2.690109	1.493938
O	0.838436	1.774855	-0.046596
O	0.638469	-2.729455	0.490970
O	-2.872512	1.841608	-2.037511
O	-5.634085	-0.233753	1.063036
N	3.675277	-1.386722	0.535509
N	0.296723	-1.035737	-0.991477
N	4.229750	-0.846610	1.610838
N	-1.406337	-1.782841	0.401641
N	-2.116648	0.043125	-0.850461
N	-3.517622	-1.014596	0.727521
C	2.749316	-0.575810	-0.007795
C	2.704181	0.568202	0.776394
C	3.661911	0.327765	1.770409
C	4.092246	-2.724366	0.153322
C	1.804774	1.718021	0.668729
C	-0.090216	-1.908219	-0.009230
C	1.370428	3.866410	1.555643
C	-2.382321	-0.870961	0.066447
C	0.141811	3.676809	2.420263
C	-3.084837	0.909760	-1.131322
C	-4.474337	-0.145862	0.435666
C	-4.320650	0.865820	-0.504276
C	-1.603002	1.904175	-2.679798
C	-5.806953	-1.262240	2.024527
H	3.944331	0.964761	2.592577
H	-0.346126	-0.275735	-1.241558
H	3.237451	-3.392597	0.128448
H	4.795786	-3.046968	0.912834
H	4.577735	-2.720425	-0.818114
H	1.093730	4.185513	0.549477
H	2.025332	4.625482	1.981495
H	-0.383560	4.627758	2.514576
H	-0.550949	2.957360	1.987610
H	0.410159	3.345494	3.423232
H	-5.107855	1.567531	-0.732604
H	-1.670636	2.736049	-3.375346
H	-0.797721	2.089378	-1.970138
H	-1.387536	0.991831	-3.237745
H	-5.094644	-1.173942	2.845257
H	-6.816882	-1.139278	2.406470
H	-5.704351	-2.252923	1.580827
H	-1.673474	-2.438862	1.120087

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	1.769102
S1	N10	1.660775
S1	O3	1.440225
S1	O2	1.440042
O4	C21	1.430115
O4	C19	1.329587
O5	C19	1.203632
O6	C20	1.206487
O7	C27	1.424115
O7	C24	1.317043
O8	C28	1.418497
O8	C25	1.321489
N9	C18	1.452316
N9	C15	1.345422
N9	N11	1.324950
N10	C20	1.369582
N10	H30	1.026352
N11	C17	1.314177
N12	C20	1.384453
N12	C22	1.377107
N12	H46	1.008906
N13	C24	1.329409
N13	C22	1.321687
N14	C25	1.324833
N14	C22	1.321574
C15	C16	1.387715
C16	C19	1.463765
C16	C17	1.401115
C17	H29	1.077722
C18	H33	1.086003
C18	H31	1.085277
C18	H32	1.084389
C21	C23	1.514271
C21	H34	1.091219
C21	H35	1.089238
C23	H36	1.090511
C23	H38	1.089829
C23	H37	1.088445
C24	C26	1.386489
C25	C26	1.389464
C26	H39	1.078992
C27	H42	1.090918
C27	H41	1.089218
C27	H40	1.086451
C28	H45	1.090344
C28	H43	1.090311
C28	H44	1.086718

Total SCF energy

	Value	Units
Total Energy	-1797.78131777	Eh
Nuclear Repulsion	3093.35212572	Eh
Electronic Energy	-4891.13344348	Eh
One Electron Energy	-8615.18063266	Eh
Two Electron Energy	3724.04718917	Eh
Potential Energy	-3589.20719727	Eh
Kinetic Energy	1791.42587950	Eh
Virial Ratio	2.00354770
Dispersion correction	-0.025782460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.67308	7.24866	-1.42443
y	11.09662	-10.18150	0.91511
z	10.20982	-9.00104	1.20878
μ [Debye]			5.28766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78131777	Eh
Final Single Point Energy	-1797.80710023
Nuclear Repulsion	3093.35212572	Eh
Dispersion correction	-0.025782460	Eh

Report data

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