pyrazosulfuron_CONF25_water

Title:	pyrazosulfuron_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426451
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_CONF25_water
S	1.818256	-0.921736	1.551182
O	1.840379	0.290789	2.337428
O	2.314103	-2.149932	2.127626
O	1.873370	2.500834	-1.639130
O	0.597363	1.557940	-0.056707
O	0.668087	-2.869805	-0.285883
O	-2.945071	1.789997	1.884424
O	-5.428313	-0.165979	-1.512449
N	3.670402	-1.394764	-0.443605
N	0.241602	-1.119365	1.094269
N	4.183176	-0.881100	-1.552717
N	-1.373315	-1.911557	-0.376017
N	-2.143328	-0.054518	0.792584
N	-3.398827	-1.049706	-0.940325
C	2.674260	-0.627591	0.036127
C	2.543543	0.456793	-0.821135
C	3.521850	0.231263	-1.794130
C	4.213532	-2.649920	0.048042
C	1.567730	1.547806	-0.774345
C	-0.102475	-2.024184	0.121587
C	0.985716	3.630172	-1.748493
C	-2.343307	-0.953150	-0.154277
C	1.199789	4.638265	-0.644250
C	-3.094559	0.859705	0.957563
C	-4.342671	-0.136400	-0.758084
C	-4.249340	0.870670	0.194594
C	-1.751057	1.808575	2.665554
C	-5.552422	-1.178089	-2.509386
H	3.756575	0.828419	-2.660055
H	-0.421257	-0.350997	1.277553
H	4.699526	-2.516190	1.009765
H	4.951349	-2.973886	-0.677263
H	3.435248	-3.402014	0.123945
H	-0.049045	3.287170	-1.781467
H	1.225001	4.065603	-2.716399
H	0.930779	4.245832	0.335518
H	2.234190	4.980585	-0.612385
H	0.568966	5.506398	-0.837831
H	-5.023199	1.611851	0.330131
H	-0.872989	1.990800	2.046988
H	-1.869554	2.633985	3.361713
H	-1.623042	0.885806	3.231683
H	-4.757940	-1.112077	-3.252185
H	-5.556924	-2.176193	-2.072467
H	-6.508266	-0.995901	-2.992632
H	-1.595763	-2.585051	-1.097383

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	1.764839
S1	N10	1.653380
S1	O2	1.445299
S1	O3	1.444513
O4	C21	1.440588
O4	C19	1.322698
O5	C19	1.206946
O6	C20	1.214443
O7	C27	1.426947
O7	C24	1.321689
O8	C28	1.426062
O8	C25	1.322331
N9	C18	1.453315
N9	C15	1.345733
N9	N11	1.325488
N10	C20	1.372296
N10	H30	1.031196
N11	C17	1.316428
N12	C22	1.381520
N12	C20	1.369426
N12	H46	1.011655
N13	C24	1.329610
N13	C22	1.320635
N14	C25	1.325964
N14	C22	1.319590
C15	C16	1.388479
C16	C19	1.464483
C16	C17	1.398094
C17	H29	1.077737
C18	H31	1.085811
C18	H33	1.084957
C18	H32	1.084156
C21	C23	1.510441
C21	H34	1.090627
C21	H35	1.087980
C23	H38	1.090443
C23	H37	1.090038
C23	H36	1.089181
C24	C26	1.384110
C25	C26	1.389423
C26	H39	1.080082
C27	H42	1.090134
C27	H40	1.089419
C27	H41	1.086269
C28	H43	1.089637
C28	H44	1.089555
C28	H45	1.086442

Solvation input


CPCM Dielectric	-0.04134289Eh
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	-1797.80016364	Eh
Nuclear Repulsion	3104.82540002	Eh
Electronic Energy	-4902.62556366	Eh
One Electron Energy	-8639.01542862	Eh
Two Electron Energy	3736.38986496	Eh
Potential Energy	-3589.15883039	Eh
Kinetic Energy	1791.35866675	Eh
Virial Ratio	2.00359587
Dispersion correction	-0.026047900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.90037	3.99592	-1.90445
y	13.57305	-12.20062	1.37243
z	-6.81499	4.88441	-1.93058
μ [Debye]			7.72540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80016364	Eh
Final Single Point Energy	-1797.82621154
CPCM Dielectric	-0.04134289	Eh
Nuclear Repulsion	3104.82540002	Eh
Dispersion correction	-0.026047900	Eh

Report data

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