pyrazosulfuron_CONF87_gas

Title:	pyrazosulfuron_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426566
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_CONF87_gas
S	1.688316	-1.550888	0.848038
O	1.564462	-1.033968	2.186889
O	2.197330	-2.876903	0.610301
O	1.962850	3.118882	0.374603
O	0.555424	1.487244	0.971220
O	0.758681	-1.976033	-1.933582
O	-3.290926	0.280976	2.317357
O	-5.660799	0.185206	-1.673160
N	3.684469	-0.778697	-0.897063
N	0.171618	-1.401488	0.189640
N	4.282613	0.275507	-1.431493
N	-1.359991	-1.301502	-1.554232
N	-2.307983	-0.515578	0.417057
N	-3.507626	-0.564910	-1.614515
C	2.652936	-0.420613	-0.111058
C	2.582734	0.964691	-0.142780
C	3.638065	1.331614	-0.988136
C	4.175402	-2.096383	-1.258920
C	1.589482	1.847123	0.472025
C	-0.070311	-1.594017	-1.144506
C	1.065121	4.108579	0.883016
C	-2.433128	-0.770922	-0.873424
C	1.663097	5.464211	0.592686
C	-3.364948	0.005787	1.031401
C	-4.554598	-0.047594	-0.988691
C	-4.551577	0.268477	0.364397
C	-2.069475	0.032701	3.006255
C	-5.679522	-0.128143	-3.056284
H	3.937210	2.321952	-1.290324
H	-0.548945	-0.927617	0.746413
H	3.381630	-2.683000	-1.710318
H	4.564740	-2.620764	-0.391443
H	4.972174	-1.932481	-1.975858
H	0.925844	3.962266	1.956589
H	0.086212	4.001797	0.409925
H	1.000921	6.242324	0.971303
H	2.632380	5.586804	1.074864
H	1.788722	5.625037	-0.477679
H	-5.411472	0.689670	0.861755
H	-1.246342	0.617339	2.597159
H	-2.250212	0.333097	4.034566
H	-1.802656	-1.024864	2.987196
H	-4.927401	0.434907	-3.609548
H	-5.516714	-1.191609	-3.232966
H	-6.670102	0.149903	-3.405994
H	-1.519829	-1.454895	-2.538478

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	1.768581
S1	N10	1.660175
S1	O2	1.440510
S1	O3	1.440115
O4	C21	1.429651
O4	C19	1.329009
O5	C19	1.203322
O6	C20	1.206567
O7	C27	1.424136
O7	C24	1.317153
O8	C28	1.418298
O8	C25	1.321505
N9	C18	1.451982
N9	C15	1.345395
N9	N11	1.324665
N10	C20	1.369505
N10	H30	1.026529
N11	C17	1.314294
N12	C20	1.384455
N12	C22	1.377185
N12	H46	1.008870
N13	C24	1.329065
N13	C22	1.321440
N14	C25	1.324923
N14	C22	1.321440
C15	C16	1.387444
C16	C19	1.463974
C16	C17	1.401065
C17	H29	1.077764
C18	H32	1.085853
C18	H31	1.085336
C18	H33	1.084301
C21	C23	1.509836
C21	H35	1.092465
C21	H34	1.092412
C23	H38	1.089646
C23	H36	1.089627
C23	H37	1.089511
C24	C26	1.386358
C25	C26	1.389517
C26	H39	1.078975
C27	H42	1.090871
C27	H40	1.089362
C27	H41	1.086429
C28	H43	1.090327
C28	H44	1.090267
C28	H45	1.086672

Total SCF energy

	Value	Units
Total Energy	-1797.78202444	Eh
Nuclear Repulsion	3068.13678085	Eh
Electronic Energy	-4865.91880529	Eh
One Electron Energy	-8564.80307447	Eh
Two Electron Energy	3698.88426918	Eh
Potential Energy	-3589.21079311	Eh
Kinetic Energy	1791.42876867	Eh
Virial Ratio	2.00354647
Dispersion correction	-0.025108601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87369	3.57381	-1.29988
y	16.88857	-15.44976	1.43881
z	-1.78078	1.16740	-0.61338
μ [Debye]			5.16936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.78202444	Eh
Final Single Point Energy	-1797.80713304
Nuclear Repulsion	3068.13678085	Eh
Dispersion correction	-0.025108601	Eh

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