pyrazosulfuron_CONF108_water

Title:	pyrazosulfuron_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426472
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_CONF108_water
S	1.803251	-1.118829	-1.368267
O	2.237933	-2.409398	-1.850096
O	1.856865	0.024115	-2.251094
O	2.181786	2.614835	1.405194
O	0.750426	1.565506	0.036689
O	0.601137	-2.878289	0.622122
O	-5.522232	-0.284266	1.471807
O	-2.904214	1.670011	-1.917762
N	3.656659	-1.516239	0.641874
N	0.229956	-1.211497	-0.871849
N	4.226476	-0.926147	1.682676
N	-1.434140	-1.904805	0.594057
N	-3.502059	-1.052602	0.986569
N	-2.144936	-0.106004	-0.697280
C	2.704232	-0.735917	0.098163
C	2.668739	0.440199	0.834576
C	3.652460	0.251885	1.809781
C	4.107148	-2.848582	0.275406
C	1.762486	1.582290	0.693834
C	-0.149710	-2.052321	0.142934
C	1.368959	3.804229	1.428452
C	-2.402642	-0.973650	0.271814
C	1.550429	4.650768	0.191099
C	-4.446730	-0.155644	0.710099
C	-3.093850	0.778505	-0.963562
C	-4.301421	0.808451	-0.274540
C	-6.597514	0.631654	1.300669
C	-1.672571	1.664253	-2.639921
H	3.946810	0.919132	2.603295
H	-0.413248	-0.445189	-1.119497
H	4.618564	-2.838497	-0.682467
H	3.274167	-3.542273	0.246205
H	4.803543	-3.162522	1.044491
H	1.708628	4.340960	2.311636
H	0.322733	3.536387	1.580594
H	1.167972	4.165633	-0.705580
H	1.001654	5.583615	0.323430
H	2.598822	4.903191	0.032610
H	-5.055124	1.542877	-0.513589
H	-7.029693	0.560044	0.301525
H	-7.350820	0.353165	2.031794
H	-6.281669	1.658529	1.490396
H	-1.513579	0.718055	-3.157054
H	-1.761733	2.457706	-3.376267
H	-0.827740	1.878823	-1.986812
H	-1.682967	-2.538320	1.342584

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	1.763180
S1	N10	1.652354
S1	O3	1.445192
S1	O2	1.444533
O4	C21	1.440794
O4	C19	1.322118
O5	C19	1.206808
O6	C20	1.214749
O7	C27	1.422824
O7	C24	1.324178
O8	C28	1.427757
O8	C25	1.319561
N9	C18	1.453402
N9	C15	1.345972
N9	N11	1.325205
N10	C20	1.371465
N10	H30	1.030664
N11	C17	1.316590
N12	C22	1.381625
N12	C20	1.369319
N12	H46	1.011706
N13	C24	1.331680
N13	C22	1.313707
N14	C22	1.326034
N14	C25	1.324273
C15	C16	1.388097
C16	C19	1.464744
C16	C17	1.397925
C17	H29	1.077741
C18	H31	1.085895
C18	H32	1.084397
C18	H33	1.083982
C21	C23	1.510166
C21	H35	1.090631
C21	H34	1.087874
C23	H37	1.090353
C23	H38	1.089938
C23	H36	1.088881
C24	C26	1.385680
C25	C26	1.390639
C26	H39	1.079164
C27	H42	1.090975
C27	H40	1.090961
C27	H41	1.086080
C28	H43	1.089952
C28	H45	1.089188
C28	H44	1.086151

Solvation input


CPCM Dielectric	-0.04678377Eh
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	-1797.80138321	Eh
Nuclear Repulsion	3085.47434201	Eh
Electronic Energy	-4883.27572521	Eh
One Electron Energy	-8600.43308713	Eh
Two Electron Energy	3717.15736192	Eh
Potential Energy	-3589.15804879	Eh
Kinetic Energy	1791.35666559	Eh
Virial Ratio	2.00359767
Dispersion correction	-0.025680449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70876	5.27249	-2.43627
y	19.28490	-16.44743	2.83747
z	1.77646	-0.90855	0.86791
μ [Debye]			9.75863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80138321	Eh
Final Single Point Energy	-1797.82706365
CPCM Dielectric	-0.04678377	Eh
Nuclear Repulsion	3085.47434201	Eh
Dispersion correction	-0.025680449	Eh

Report data

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