pyrazosulfuron_CONF57_water

Title:	pyrazosulfuron_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426428
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_CONF57_water
S	1.799180	-0.913601	-1.471896
O	2.259072	-2.177850	-1.999281
O	1.835392	0.260647	-2.313673
O	2.108894	2.718444	1.452014
O	0.740115	1.745497	-0.026568
O	0.619481	-2.784085	0.430603
O	-2.997772	1.730581	-2.017890
O	-5.713168	-0.421048	1.068874
N	3.634490	-1.363517	0.542884
N	0.227414	-1.052639	-0.982538
N	4.183161	-0.808178	1.613887
N	-1.449668	-1.884352	0.392379
N	-2.198709	-0.059764	-0.838176
N	-3.578787	-1.164952	0.725681
C	2.684290	-0.570768	0.013430
C	2.624432	0.575029	0.794991
C	3.592689	0.356722	1.779454
C	4.104661	-2.677224	0.133385
C	1.721437	1.722114	0.677103
C	-0.147998	-1.961466	-0.026697
C	1.293242	3.906285	1.476562
C	-2.448453	-0.987852	0.068427
C	1.977892	4.915914	2.359446
C	-3.187954	0.785211	-1.114166
C	-4.553427	-0.311509	0.443507
C	-4.420247	0.710262	-0.488700
C	-1.735525	1.817214	-2.678577
C	-5.886294	-1.456949	2.034193
H	3.868417	0.995688	2.602388
H	-0.439752	-0.304182	-1.221448
H	4.620779	-2.626990	-0.820549
H	3.280909	-3.380084	0.076280
H	4.801461	-3.007360	0.895310
H	0.303028	3.655537	1.860969
H	1.177925	4.290202	0.461955
H	2.091555	4.551671	3.380256
H	2.959494	5.189287	1.972842
H	1.371092	5.820200	2.395018
H	-5.222930	1.397566	-0.711344
H	-0.932014	2.039017	-1.977664
H	-1.507092	0.906555	-3.232411
H	-1.828785	2.641226	-3.380214
H	-5.785272	-2.445093	1.586892
H	-5.182775	-1.360260	2.860193
H	-6.898107	-1.337682	2.411075
H	-1.696371	-2.565646	1.098391

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	1.762710
S1	N10	1.652045
S1	O3	1.445254
S1	O2	1.444978
O4	C21	1.441130
O4	C19	1.320335
O5	C19	1.207763
O6	C20	1.214434
O7	C27	1.427333
O7	C24	1.321594
O8	C28	1.426501
O8	C25	1.322150
N9	C18	1.454158
N9	C15	1.345976
N9	N11	1.325326
N10	C20	1.371325
N10	H30	1.030716
N11	C17	1.316458
N12	C22	1.380662
N12	C20	1.369641
N12	H46	1.011670
N13	C24	1.329947
N13	C22	1.321230
N14	C25	1.325862
N14	C22	1.319470
C15	C16	1.388262
C16	C19	1.464617
C16	C17	1.397980
C17	H29	1.077740
C18	H31	1.085768
C18	H32	1.084362
C18	H33	1.083997
C21	C23	1.505849
C21	H34	1.091406
C21	H35	1.090925
C23	H37	1.089834
C23	H36	1.089791
C23	H38	1.089589
C24	C26	1.383969
C25	C26	1.389519
C26	H39	1.079934
C27	H41	1.090052
C27	H40	1.089085
C27	H42	1.086272
C28	H43	1.089363
C28	H44	1.089295
C28	H45	1.086292

Solvation input


CPCM Dielectric	-0.04260218Eh
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	-1797.80240332	Eh
Nuclear Repulsion	3066.44483188	Eh
Electronic Energy	-4864.24723520	Eh
One Electron Energy	-8562.29798467	Eh
Two Electron Energy	3698.05074948	Eh
Potential Energy	-3589.15551183	Eh
Kinetic Energy	1791.35310851	Eh
Virial Ratio	2.00360024
Dispersion correction	-0.025002080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.48933	2.61857	-1.87076
y	13.75038	-12.43096	1.31942
z	9.83907	-8.01126	1.82781
μ [Debye]			7.44599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80240332	Eh
Final Single Point Energy	-1797.8274054
CPCM Dielectric	-0.04260218	Eh
Nuclear Repulsion	3066.44483188	Eh
Dispersion correction	-0.025002080	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License