pyrazosulfuron_CONF9_water

Title:	pyrazosulfuron_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426394
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_CONF9_water
S	1.881233	-1.639794	1.092399
O	1.860572	-1.032064	2.402537
O	2.392740	-2.981907	0.946087
O	1.428532	2.788423	-0.436571
O	0.637173	1.295065	1.032948
O	0.840126	-2.325462	-1.537748
O	-2.895741	0.597947	2.577000
O	-4.894314	1.259220	-1.558136
N	3.815106	-0.954807	-0.754599
N	0.320942	-1.574273	0.540336
N	4.265587	0.045141	-1.499976
N	-1.177574	-1.362892	-1.226356
N	-2.037209	-0.413263	0.712559
N	-3.039518	-0.067749	-1.396294
C	2.745318	-0.582541	-0.029762
C	2.491238	0.750099	-0.329727
C	3.481302	1.074667	-1.262942
C	4.477228	-2.243762	-0.860969
C	1.422217	1.614530	0.172968
C	0.046202	-1.795568	-0.787786
C	0.403245	3.738674	-0.091779
C	-2.122420	-0.575869	-0.595209
C	-0.909587	3.431319	-0.773820
C	-2.942577	0.382425	1.274478
C	-3.946065	0.709602	-0.819236
C	-3.947979	0.989986	0.541851
C	-1.883609	-0.042102	3.352152
C	-4.914107	1.008620	-2.961813
H	3.651406	2.015261	-1.760777
H	-0.369109	-1.028053	1.077821
H	3.800954	-2.990082	-1.266084
H	4.859737	-2.568856	0.101136
H	5.308655	-2.110333	-1.543404
H	0.796795	4.694051	-0.432396
H	0.289058	3.790205	0.991379
H	-1.357183	2.505561	-0.413314
H	-1.611971	4.238191	-0.564285
H	-0.791309	3.364755	-1.855210
H	-4.685991	1.632977	0.998103
H	-0.886623	0.289885	3.063550
H	-2.068459	0.257146	4.379778
H	-1.948182	-1.127765	3.282455
H	-5.759431	1.571998	-3.346516
H	-4.002493	1.355920	-3.446896
H	-5.059446	-0.048649	-3.180559
H	-1.330770	-1.500712	-2.217036

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	1.767391
S1	N10	1.656374
S1	O2	1.444377
S1	O3	1.443715
O4	C21	1.439817
O4	C19	1.322725
O5	C19	1.207443
O6	C20	1.213897
O7	C27	1.426511
O7	C24	1.321063
O8	C28	1.426009
O8	C25	1.321828
N9	C18	1.452971
N9	C15	1.344774
N9	N11	1.326053
N10	C20	1.374177
N10	H30	1.031221
N11	C17	1.315755
N12	C22	1.382203
N12	C20	1.370102
N12	H46	1.011884
N13	C24	1.329874
N13	C22	1.320590
N14	C25	1.326310
N14	C22	1.319467
C15	C16	1.389412
C16	C19	1.463813
C16	C17	1.398736
C17	H29	1.077725
C18	H31	1.085568
C18	H32	1.085194
C18	H33	1.083878
C21	C23	1.511018
C21	H35	1.090379
C21	H34	1.087955
C23	H37	1.090087
C23	H38	1.089874
C23	H36	1.089649
C24	C26	1.384451
C25	C26	1.389668
C26	H39	1.079938
C27	H42	1.089813
C27	H40	1.089719
C27	H41	1.086156
C28	H44	1.089478
C28	H45	1.089399
C28	H43	1.086261

Solvation input


CPCM Dielectric	-0.04323992Eh
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	-1797.79948230	Eh
Nuclear Repulsion	3164.29650756	Eh
Electronic Energy	-4962.09598987	Eh
One Electron Energy	-8757.77049946	Eh
Two Electron Energy	3795.67450960	Eh
Potential Energy	-3589.16432797	Eh
Kinetic Energy	1791.36484566	Eh
Virial Ratio	2.00359203
Dispersion correction	-0.028509276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.59934	8.49804	-2.10130
y	13.61621	-11.45477	2.16144
z	-5.54060	4.16866	-1.37194
μ [Debye]			8.41849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.7994823	Eh
Final Single Point Energy	-1797.82799158
CPCM Dielectric	-0.04323992	Eh
Nuclear Repulsion	3164.29650756	Eh
Dispersion correction	-0.028509276	Eh

Report data

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