pyrazosulfuron_CONF42_water

Title:	pyrazosulfuron_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426434
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_CONF42_water
S	1.879862	-1.043753	1.524561
O	1.906616	0.111758	2.392630
O	2.435236	-2.293105	1.991138
O	1.500725	2.442048	-1.607337
O	0.511347	1.496853	0.166596
O	0.713567	-2.879439	-0.412055
O	-2.864744	1.618631	2.120146
O	-5.186527	0.191725	-1.635683
N	3.662249	-1.310560	-0.568099
N	0.290444	-1.258893	1.119836
N	4.083272	-0.726973	-1.681369
N	-1.322897	-1.906269	-0.424148
N	-2.091771	-0.156422	0.898852
N	-3.256248	-0.871418	-1.025460
C	2.650631	-0.622883	-0.007119
C	2.408109	0.480785	-0.815259
C	3.343087	0.348755	-1.846634
C	4.292617	-2.556812	-0.165611
C	1.376092	1.511104	-0.674620
C	-0.055585	-2.071270	0.067039
C	0.535978	3.511841	-1.628953
C	-2.260888	-0.925236	-0.160899
C	0.845090	4.582826	-0.609094
C	-2.993977	0.801432	1.089215
C	-4.160528	0.074568	-0.809936
C	-4.080878	0.971095	0.248588
C	-1.744697	1.468371	2.991589
C	-5.292401	-0.703946	-2.740494
H	3.498315	0.990823	-2.698239
H	-0.381024	-0.521406	1.381287
H	5.032162	-2.788666	-0.923611
H	3.563108	-3.359285	-0.123657
H	4.790834	-2.453145	0.793251
H	-0.468299	3.108199	-1.492482
H	0.602868	3.912689	-2.638694
H	1.848892	4.985824	-0.746388
H	0.138112	5.403311	-0.738160
H	0.749259	4.221928	0.414456
H	-4.817399	1.745112	0.407446
H	-1.873177	2.219688	3.765586
H	-1.723210	0.482832	3.456746
H	-0.805644	1.654457	2.470923
H	-6.197874	-0.413625	-3.266015
H	-4.442127	-0.613412	-3.415777
H	-5.385244	-1.738793	-2.412720
H	-1.534161	-2.495892	-1.218671

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	1.765576
S1	N10	1.654188
S1	O2	1.445498
S1	O3	1.444650
O4	C21	1.440715
O4	C19	1.323688
O5	C19	1.206495
O6	C20	1.214192
O7	C27	1.427059
O7	C24	1.321868
O8	C28	1.426199
O8	C25	1.322217
N9	C18	1.453446
N9	C15	1.345723
N9	N11	1.325596
N10	C20	1.374072
N10	H30	1.031074
N11	C17	1.316198
N12	C22	1.382589
N12	C20	1.369149
N12	H46	1.011709
N13	C24	1.329548
N13	C22	1.320132
N14	C25	1.326297
N14	C22	1.319509
C15	C16	1.389241
C16	C19	1.465058
C16	C17	1.398338
C17	H29	1.077765
C18	H33	1.085534
C18	H32	1.085314
C18	H31	1.084088
C21	C23	1.510851
C21	H34	1.090928
C21	H35	1.088453
C23	H37	1.090721
C23	H36	1.090356
C23	H38	1.089535
C24	C26	1.384483
C25	C26	1.389452
C26	H39	1.080186
C27	H41	1.090009
C27	H42	1.089744
C27	H40	1.086304
C28	H44	1.089573
C28	H45	1.089479
C28	H43	1.086435

Solvation input


CPCM Dielectric	-0.04122064Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1797.79870495	Eh
Nuclear Repulsion	3126.94706902	Eh
Electronic Energy	-4924.74577397	Eh
One Electron Energy	-8683.15754316	Eh
Two Electron Energy	3758.41176920	Eh
Potential Energy	-3589.15256487	Eh
Kinetic Energy	1791.35385992	Eh
Virial Ratio	2.00359775
Dispersion correction	-0.026541733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.78192	4.71111	-2.07082
y	13.98264	-12.50387	1.47877
z	-6.79717	4.89297	-1.90419
μ [Debye]			8.07836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79870495	Eh
Final Single Point Energy	-1797.82524668
CPCM Dielectric	-0.04122064	Eh
Nuclear Repulsion	3126.94706902	Eh
Dispersion correction	-0.026541733	Eh

Report data

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