pyrazosulfuron_CONF80_water

Title:	pyrazosulfuron_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426402
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_CONF80_water
S	1.866246	-1.500339	1.277421
O	1.860985	-0.671429	2.460766
O	2.447501	-2.820258	1.340487
O	1.382255	2.756962	-0.668368
O	0.451309	1.317033	0.764880
O	0.744468	-2.715404	-1.123346
O	-2.889731	0.900592	2.506856
O	-4.952141	0.872616	-1.646897
N	3.664759	-1.067215	-0.775279
N	0.282775	-1.607145	0.803233
N	4.065233	-0.165820	-1.660884
N	-1.274229	-1.726974	-0.921880
N	-2.089872	-0.448851	0.838857
N	-3.117902	-0.445271	-1.286034
C	2.632847	-0.610022	-0.042802
C	2.354416	0.676817	-0.487227
C	3.290319	0.886336	-1.504731
C	4.340219	-2.353542	-0.751144
C	1.299231	1.592363	-0.048978
C	-0.032237	-2.064708	-0.454774
C	0.369925	3.737713	-0.372374
C	-2.198222	-0.828239	-0.420497
C	0.675481	4.973212	-1.177448
C	-2.964207	0.457748	1.264238
C	-4.000283	0.437811	-0.838885
C	-3.970835	0.950696	0.451874
C	-1.849249	0.424328	3.358368
C	-5.000194	0.391101	-2.987796
H	3.422430	1.757786	-2.124970
H	-0.397474	-0.977551	1.254755
H	4.820403	-2.526203	0.206754
H	5.098546	-2.319984	-1.524779
H	3.644323	-3.156712	-0.970980
H	0.375302	3.957341	0.696360
H	-0.610560	3.333268	-0.630497
H	-0.086331	5.724277	-0.970653
H	1.642884	5.398749	-0.911287
H	0.662870	4.772092	-2.248502
H	-4.686140	1.681649	0.798913
H	-0.865474	0.702400	2.982300
H	-2.008832	0.912783	4.315401
H	-1.902043	-0.655128	3.497998
H	-5.851859	0.886732	-3.445112
H	-4.097669	0.648283	-3.541295
H	-5.152151	-0.686973	-3.024810
H	-1.457510	-2.043830	-1.864915

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	1.767295
S1	N10	1.656394
S1	O2	1.444792
S1	O3	1.443614
O4	C21	1.440242
O4	C19	1.321676
O5	C19	1.207122
O6	C20	1.213946
O7	C27	1.426360
O7	C24	1.321271
O8	C28	1.425544
O8	C25	1.322109
N9	C18	1.453088
N9	C15	1.345507
N9	N11	1.325590
N10	C20	1.375201
N10	H30	1.031019
N11	C17	1.316020
N12	C22	1.383066
N12	C20	1.369232
N12	H46	1.011585
N13	C24	1.329411
N13	C22	1.319715
N14	C25	1.326036
N14	C22	1.319708
C15	C16	1.389601
C16	C19	1.464139
C16	C17	1.398259
C17	H29	1.077764
C18	H31	1.085337
C18	H33	1.085210
C18	H32	1.083834
C21	C23	1.505977
C21	H35	1.091583
C21	H34	1.091081
C23	H37	1.089859
C23	H38	1.089846
C23	H36	1.089596
C24	C26	1.384281
C25	C26	1.389236
C26	H39	1.079995
C27	H42	1.089729
C27	H40	1.089295
C27	H41	1.086263
C28	H44	1.089521
C28	H45	1.089360
C28	H43	1.086334

Solvation input


CPCM Dielectric	-0.04250992Eh
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	-1797.79984629	Eh
Nuclear Repulsion	3128.15404394	Eh
Electronic Energy	-4925.95389023	Eh
One Electron Energy	-8685.47617045	Eh
Two Electron Energy	3759.52228022	Eh
Potential Energy	-3589.16850784	Eh
Kinetic Energy	1791.36866154	Eh
Virial Ratio	2.00359010
Dispersion correction	-0.026442400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.95786	4.94877	-2.00908
y	16.69555	-14.62959	2.06596
z	-7.09423	5.52132	-1.57291
μ [Debye]			8.34495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79984629	Eh
Final Single Point Energy	-1797.82628869
CPCM Dielectric	-0.04250992	Eh
Nuclear Repulsion	3128.15404394	Eh
Dispersion correction	-0.026442400	Eh

Report data

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