pyrazosulfuron_CONF56_gas

Title:	pyrazosulfuron_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426596
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_CONF56_gas
S	1.791626	-0.917161	-1.493286
O	2.260501	-2.185352	-1.988676
O	1.796547	0.254553	-2.331137
O	2.132923	2.746643	1.419876
O	0.723359	1.770024	-0.014959
O	0.601831	-2.763206	0.493845
O	-3.027272	1.728674	-2.011441
O	-5.750697	-0.468933	1.038317
N	3.619673	-1.349144	0.532519
N	0.222156	-1.061100	-0.969116
N	4.184144	-0.790506	1.592748
N	-1.467924	-1.872313	0.404058
N	-2.224946	-0.056473	-0.835131
N	-3.606301	-1.176763	0.716743
C	2.677575	-0.554006	-0.006776
C	2.633334	0.599333	0.762897
C	3.607289	0.380566	1.745895
C	4.052403	-2.682450	0.153142
C	1.725062	1.742268	0.651299
C	-0.146543	-1.956091	-0.000338
C	1.318290	3.921210	1.452917
C	-2.469660	-0.988730	0.068952
C	1.971385	4.907454	2.391013
C	-3.218719	0.779973	-1.117961
C	-4.588561	-0.337865	0.422687
C	-4.459535	0.687200	-0.506465
C	-1.750371	1.845027	-2.631018
C	-5.894793	-1.502297	1.999070
H	3.895034	1.030708	2.555915
H	-0.436942	-0.313782	-1.213641
H	4.533083	-2.674598	-0.820805
H	3.206905	-3.362467	0.134507
H	4.764479	-2.992610	0.909974
H	0.311143	3.665224	1.790576
H	1.228858	4.336438	0.446507
H	1.373782	5.817629	2.435128
H	2.047193	4.509130	3.402425
H	2.970549	5.180306	2.053039
H	-5.267436	1.364797	-0.735524
H	-0.964693	2.051954	-1.905320
H	-1.491384	0.947527	-3.194547
H	-1.836905	2.681531	-3.318932
H	-6.913302	-1.418370	2.368816
H	-5.747957	-2.488994	1.558819
H	-5.196398	-1.384652	2.828307
H	-1.720762	-2.544472	1.112684

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	1.768191
S1	N10	1.660936
S1	O3	1.440462
S1	O2	1.439987
O4	C21	1.429799
O4	C19	1.328845
O5	C19	1.203362
O6	C20	1.206530
O7	C27	1.424040
O7	C24	1.317191
O8	C28	1.418327
O8	C25	1.321643
N9	C18	1.452201
N9	C15	1.345597
N9	N11	1.324685
N10	C20	1.369481
N10	H30	1.026005
N11	C17	1.314392
N12	C20	1.384414
N12	C22	1.377131
N12	H46	1.008898
N13	C24	1.329368
N13	C22	1.321497
N14	C25	1.324784
N14	C22	1.321719
C15	C16	1.387280
C16	C19	1.464142
C16	C17	1.400976
C17	H29	1.077782
C18	H31	1.086134
C18	H32	1.085190
C18	H33	1.084457
C21	C23	1.509713
C21	H34	1.092652
C21	H35	1.092371
C23	H36	1.089722
C23	H37	1.089662
C23	H38	1.089497
C24	C26	1.386419
C25	C26	1.389507
C26	H39	1.079032
C27	H41	1.090938
C27	H40	1.089379
C27	H42	1.086486
C28	H45	1.090518
C28	H44	1.090391
C28	H43	1.086792

Total SCF energy

	Value	Units
Total Energy	-1797.78217701	Eh
Nuclear Repulsion	3064.45430188	Eh
Electronic Energy	-4862.23647889	Eh
One Electron Energy	-8557.44035492	Eh
Two Electron Energy	3695.20387603	Eh
Potential Energy	-3589.20480895	Eh
Kinetic Energy	1791.42263194	Eh
Virial Ratio	2.00355000
Dispersion correction	-0.025027901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.47708	3.17262	-1.30446
y	13.67528	-12.71848	0.95681
z	10.04467	-8.84774	1.19693
μ [Debye]			5.11511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78217701	Eh
Final Single Point Energy	-1797.80720491
Nuclear Repulsion	3064.45430188	Eh
Dispersion correction	-0.025027901	Eh

Report data

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