pyrazosulfuron_CONF74_water

Title:	pyrazosulfuron_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426409
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_CONF74_water
S	1.935620	-0.969706	-1.569761
O	2.509688	-2.198534	-2.065291
O	2.004486	0.224278	-2.380738
O	1.501044	2.444067	1.622178
O	0.522573	1.530081	-0.168030
O	0.669181	-2.941515	0.161650
O	-2.786412	1.776661	-2.148872
O	-5.215602	0.127905	1.442146
N	3.608115	-1.344578	0.598885
N	0.326806	-1.194185	-1.247845
N	3.981207	-0.808115	1.752248
N	-1.352180	-1.939372	0.179473
N	-2.061640	-0.087791	-1.034194
N	-3.287055	-0.922047	0.803032
C	2.635371	-0.621278	0.014266
C	2.369505	0.456845	0.848810
C	3.250021	0.273511	1.919275
C	4.253551	-2.575408	0.173159
C	1.369606	1.514943	0.691649
C	-0.069852	-2.084118	-0.278173
C	0.551268	3.527040	1.618621
C	-2.269460	-0.927991	-0.037249
C	0.907124	4.454875	2.750188
C	-2.947982	0.892653	-1.179786
C	-4.171398	0.051476	0.634588
C	-4.052994	1.018732	-0.355551
C	-1.650464	1.675630	-3.006037
C	-5.360238	-0.834995	2.483948
H	3.369193	0.881622	2.801021
H	-0.323759	-0.427656	-1.474723
H	3.524773	-3.370132	0.051759
H	4.948789	-2.847780	0.958924
H	4.805017	-2.429725	-0.750373
H	-0.455914	3.125030	1.742121
H	0.594649	4.045689	0.659603
H	0.855764	3.953197	3.716333
H	1.903856	4.878015	2.626835
H	0.195448	5.279735	2.765598
H	-4.775258	1.812333	-0.477191
H	-0.721121	1.818436	-2.456228
H	-1.625401	0.723318	-3.535276
H	-1.758225	2.478961	-3.729377
H	-6.271100	-0.561706	3.009054
H	-5.464426	-1.844791	2.088775
H	-4.523019	-0.803899	3.180366
H	-1.599763	-2.587344	0.916262

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	1.766407
S1	N10	1.655990
S1	O3	1.445000
S1	O2	1.443995
O4	C21	1.440457
O4	C19	1.321526
O5	C19	1.206956
O6	C20	1.214390
O7	C27	1.426645
O7	C24	1.321629
O8	C28	1.425990
O8	C25	1.322253
N9	C18	1.453538
N9	C15	1.345798
N9	N11	1.325608
N10	C20	1.374621
N10	H30	1.030667
N11	C17	1.316224
N12	C22	1.382484
N12	C20	1.369217
N12	H46	1.011940
N13	C24	1.329688
N13	C22	1.320237
N14	C25	1.325965
N14	C22	1.319700
C15	C16	1.389064
C16	C19	1.464264
C16	C17	1.398147
C17	H29	1.077718
C18	H33	1.085472
C18	H31	1.085100
C18	H32	1.083960
C21	C23	1.505973
C21	H34	1.091458
C21	H35	1.091144
C23	H36	1.089842
C23	H37	1.089834
C23	H38	1.089548
C24	C26	1.384309
C25	C26	1.389237
C26	H39	1.079937
C27	H41	1.089780
C27	H40	1.089202
C27	H42	1.086358
C28	H45	1.089450
C28	H44	1.089360
C28	H43	1.086321

Solvation input


CPCM Dielectric	-0.04201523Eh
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	-1797.80010844	Eh
Nuclear Repulsion	3111.19476113	Eh
Electronic Energy	-4908.99486957	Eh
One Electron Energy	-8651.62540087	Eh
Two Electron Energy	3742.63053130	Eh
Potential Energy	-3589.15844311	Eh
Kinetic Energy	1791.35833467	Eh
Virial Ratio	2.00359603
Dispersion correction	-0.025962961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.79330	4.72661	-2.06669
y	13.57348	-12.14997	1.42351
z	11.53310	-9.52374	2.00936
μ [Debye]			8.17145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80010844	Eh
Final Single Point Energy	-1797.8260714
CPCM Dielectric	-0.04201523	Eh
Nuclear Repulsion	3111.19476113	Eh
Dispersion correction	-0.025962961	Eh

Report data

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