pyrazosulfuron_CONF90_water

Title:	pyrazosulfuron_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426393
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_CONF90_water
S	2.017961	-1.005112	-1.652786
O	2.620773	-2.245055	-2.081857
O	2.082538	0.150647	-2.517210
O	0.837114	1.941482	1.807038
O	0.522405	1.528541	-0.366883
O	0.751915	-2.911165	0.166567
O	-2.623952	1.751426	-2.337740
O	-4.749953	0.699338	1.650311
N	3.700195	-1.214582	0.527945
N	0.409330	-1.241369	-1.335614
N	3.956191	-0.704304	1.724706
N	-1.223237	-1.819243	0.219011
N	-1.939529	-0.057954	-1.114607
N	-2.991512	-0.575521	0.933816
C	2.666125	-0.588052	-0.061430
C	2.226131	0.392383	0.819686
C	3.077905	0.255625	1.920544
C	4.503685	-2.337385	0.072782
C	1.116359	1.335770	0.667085
C	0.024773	-2.055127	-0.292761
C	-0.274483	2.857576	1.818738
C	-2.086031	-0.760741	-0.007193
C	-0.388464	3.424695	3.208975
C	-2.747115	0.987173	-1.267038
C	-3.813002	0.450481	0.751975
C	-3.731883	1.299564	-0.345173
C	-1.605748	1.456745	-3.292691
C	-4.842233	-0.131372	2.806320
H	3.086956	0.824744	2.835713
H	-0.254144	-0.505630	-1.621040
H	5.263074	-2.501698	0.828458
H	4.988488	-2.113855	-0.871984
H	3.895722	-3.231864	-0.020881
H	-1.184483	2.321585	1.536863
H	-0.107962	3.647485	1.085004
H	-1.236802	4.107586	3.241809
H	-0.559447	2.645567	3.951446
H	0.502556	3.986535	3.488011
H	-4.395294	2.141937	-0.473916
H	-0.609992	1.554945	-2.860854
H	-1.727076	0.462122	-3.720798
H	-1.719833	2.197015	-4.079377
H	-5.061031	-1.165646	2.543483
H	-3.930714	-0.094512	3.401801
H	-5.665894	0.271059	3.388965
H	-1.450705	-2.392375	1.021876

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	1.768183
S1	N10	1.656535
S1	O3	1.444707
S1	O2	1.443933
O4	C21	1.440491
O4	C19	1.320741
O5	C19	1.207904
O6	C20	1.213474
O7	C27	1.426712
O7	C24	1.321232
O8	C28	1.426517
O8	C25	1.321671
N9	C18	1.453773
N9	C15	1.345066
N9	N11	1.325954
N10	C20	1.377544
N10	H30	1.031008
N11	C17	1.315752
N12	C22	1.384199
N12	C20	1.369336
N12	H46	1.012331
N13	C24	1.329557
N13	C22	1.319749
N14	C25	1.326873
N14	C22	1.318977
C15	C16	1.389681
C16	C19	1.464534
C16	C17	1.398610
C17	H29	1.077735
C18	H33	1.085580
C18	H32	1.085165
C18	H31	1.083843
C21	C23	1.505780
C21	H34	1.093087
C21	H35	1.090895
C23	H37	1.089743
C23	H38	1.089698
C23	H36	1.089539
C24	C26	1.384627
C25	C26	1.389696
C26	H39	1.079945
C27	H40	1.089797
C27	H41	1.089620
C27	H42	1.086227
C28	H44	1.089414
C28	H43	1.089348
C28	H45	1.086206

Solvation input


CPCM Dielectric	-0.04439230Eh
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	-1797.79873314	Eh
Nuclear Repulsion	3169.97162569	Eh
Electronic Energy	-4967.77035882	Eh
One Electron Energy	-8768.92567542	Eh
Two Electron Energy	3801.15531660	Eh
Potential Energy	-3589.15725442	Eh
Kinetic Energy	1791.35852128	Eh
Virial Ratio	2.00359516
Dispersion correction	-0.028173598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.66487	7.37416	-2.29071
y	11.61333	-10.26538	1.34795
z	12.95188	-10.79886	2.15302
μ [Debye]			8.69422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.79873314	Eh
Final Single Point Energy	-1797.82690673
CPCM Dielectric	-0.0443923	Eh
Nuclear Repulsion	3169.97162569	Eh
Dispersion correction	-0.028173598	Eh

Report data

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