pyrazosulfuron_CONF109_water

Title:	pyrazosulfuron_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426471
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_CONF109_water
S	1.829085	-1.149160	-1.381359
O	2.317134	-2.422554	-1.855927
O	1.880089	0.001510	-2.254792
O	2.043624	2.609128	1.353575
O	0.633136	1.484215	0.024313
O	0.612098	-2.938677	0.572738
O	-5.373983	-0.123994	1.601963
O	-2.836475	1.665256	-1.936742
N	3.619117	-1.504216	0.696166
N	0.240755	-1.288262	-0.940332
N	4.141989	-0.897409	1.751309
N	-1.417586	-1.952179	0.544701
N	-3.420501	-0.995658	1.026779
N	-2.111686	-0.143337	-0.742606
C	2.665885	-0.748590	0.119696
C	2.577838	0.427654	0.851074
C	3.533208	0.265506	1.858282
C	4.107521	-2.826844	0.347323
C	1.645529	1.544329	0.677786
C	-0.136784	-2.114295	0.087685
C	1.213218	3.785236	1.323106
C	-2.356829	-0.980066	0.255973
C	1.378032	4.572863	0.044259
C	-4.332902	-0.056145	0.786351
C	-3.022233	0.791630	-0.965037
C	-4.188402	0.891847	-0.213949
C	-6.406556	0.846862	1.476920
C	-1.644033	1.593729	-2.718645
H	3.784323	0.941825	2.659034
H	-0.405204	-0.522328	-1.187275
H	4.646726	-2.808365	-0.594983
H	3.289424	-3.536816	0.294947
H	4.787057	-3.126487	1.136923
H	1.547487	4.369550	2.177697
H	0.171433	3.510022	1.491792
H	2.423865	4.820050	-0.137696
H	0.987902	4.043247	-0.823637
H	0.827392	5.509388	0.136441
H	-4.912155	1.664936	-0.421497
H	-6.891244	0.793377	0.501043
H	-7.136004	0.613217	2.246921
H	-6.027126	1.856262	1.642678
H	-1.554144	0.635317	-3.229674
H	-1.733094	2.381947	-3.460632
H	-0.759094	1.776743	-2.110594
H	-1.665927	-2.569385	1.306883

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	1.764612
S1	N10	1.654281
S1	O3	1.445520
S1	O2	1.443932
O4	C21	1.440046
O4	C19	1.322485
O5	C19	1.206474
O6	C20	1.214787
O7	C27	1.422816
O7	C24	1.324264
O8	C28	1.427728
O8	C25	1.319825
N9	C18	1.452438
N9	C15	1.346083
N9	N11	1.324740
N10	C20	1.371745
N10	H30	1.031939
N11	C17	1.316977
N12	C22	1.382225
N12	C20	1.369525
N12	H46	1.011700
N13	C24	1.331528
N13	C22	1.313691
N14	C22	1.325659
N14	C25	1.323909
C15	C16	1.387882
C16	C19	1.464989
C16	C17	1.397674
C17	H29	1.077808
C18	H31	1.085829
C18	H32	1.084475
C18	H33	1.083985
C21	C23	1.510950
C21	H35	1.090648
C21	H34	1.087881
C23	H38	1.090312
C23	H36	1.089943
C23	H37	1.089008
C24	C26	1.385702
C25	C26	1.390729
C26	H39	1.079148
C27	H42	1.091023
C27	H40	1.090926
C27	H41	1.086087
C28	H43	1.089855
C28	H45	1.089191
C28	H44	1.086170

Solvation input


CPCM Dielectric	-0.04601036Eh
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	-1797.80025739	Eh
Nuclear Repulsion	3100.63671630	Eh
Electronic Energy	-4898.43697369	Eh
One Electron Energy	-8630.72300891	Eh
Two Electron Energy	3732.28603522	Eh
Potential Energy	-3589.16304636	Eh
Kinetic Energy	1791.36278897	Eh
Virial Ratio	2.00359362
Dispersion correction	-0.026100141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.87472	5.42787	-2.44685
y	19.54120	-16.61662	2.92458
z	1.65138	-0.77627	0.87511
μ [Debye]			9.94426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80025739	Eh
Final Single Point Energy	-1797.82635753
CPCM Dielectric	-0.04601036	Eh
Nuclear Repulsion	3100.6367163	Eh
Dispersion correction	-0.026100141	Eh

Report data

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