sulfosulfuron_CONF269_water

Title:	sulfosulfuron_CONF269_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425681
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF269_water
S	-0.657238	-1.295556	-2.104174
S	-1.380084	1.783682	-0.488026
O	-1.043934	-0.895976	-3.452785
O	0.545884	-0.710680	-1.515839
O	-2.170501	2.827068	0.127334
O	-0.937723	1.931904	-1.859260
O	-1.049032	0.888313	2.261261
O	4.035363	1.522791	-1.363944
O	5.478304	-0.964415	2.276066
N	-3.403162	0.043605	0.357182
N	-2.923022	-1.834500	-0.760361
N	0.015161	1.563052	0.378825
N	1.179108	0.557079	2.123445
N	2.599809	1.071355	0.358880
N	3.321477	-0.203820	2.208664
C	-2.246819	0.277889	-0.360095
C	-2.004981	-0.912706	-1.017346
C	-3.776694	-1.254644	0.079003
C	-0.514203	-3.074487	-2.023868
C	-4.115610	0.820557	1.226191
C	-4.926219	-1.794023	0.672235
C	0.677251	-3.513383	-2.858779
C	-5.228059	0.302978	1.804853
C	-5.648278	-1.015819	1.526982
C	-0.017250	1.001719	1.627733
C	2.421535	0.475629	1.523619
C	3.806081	0.962361	-0.189427
C	4.523307	-0.294421	1.654199
C	4.839636	0.282420	0.430320
C	2.963540	2.183316	-2.036752
C	5.181449	-1.619090	3.506834
H	-0.388874	-3.341267	-0.974857
H	-1.445081	-3.503661	-2.389161
H	-3.767236	1.820028	1.415955
H	-5.203091	-2.811051	0.435047
H	1.613110	-3.103046	-2.485067
H	0.564947	-3.244467	-3.907302
H	0.746103	-4.598024	-2.802056
H	-5.786834	0.925418	2.487509
H	-6.538607	-1.406006	1.999109
H	1.111535	0.119824	3.033708
H	5.820812	0.196204	-0.013002
H	2.574204	3.017948	-1.455070
H	2.156702	1.491805	-2.275055
H	3.389100	2.563578	-2.961124
H	6.100913	-2.116832	3.801483
H	4.395084	-2.363803	3.387131
H	4.893733	-0.910216	4.282219
H	0.911130	1.547394	-0.131585

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	C19	1.786478
S1	C17	1.773184
S1	O4	1.461410
S1	O3	1.458749
S2	C16	1.742128
S2	N12	1.657352
S2	O6	1.448425
S2	O5	1.446403
O7	C25	1.216056
O8	C30	1.427504
O8	C27	1.321417
O9	C31	1.425311
O9	C28	1.321979
N10	C16	1.380762
N10	C18	1.379261
N10	C20	1.366167
N11	C18	1.330233
N11	C17	1.326101
N12	C25	1.369641
N12	H49	1.031273
N13	C26	1.382046
N13	C25	1.369200
N13	H41	1.012095
N14	C27	1.329516
N14	C26	1.320336
N15	C28	1.326663
N15	C26	1.319406
C16	C17	1.381297
C18	C21	1.401521
C19	C22	1.519628
C19	H32	1.089634
C19	H33	1.088193
C20	C23	1.356569
C20	H34	1.075322
C21	C24	1.362924
C21	H35	1.080399
C22	H38	1.088303
C22	H37	1.088269
C22	H36	1.088058
C23	C24	1.411744
C23	H39	1.079667
C24	H40	1.080664
C27	C29	1.383706
C28	C29	1.389492
C29	H42	1.080127
C30	H43	1.089287
C30	H44	1.089019
C30	H45	1.086354
C31	H47	1.089631
C31	H48	1.089268
C31	H46	1.086268

Solvation input


CPCM Dielectric	-0.05910389Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2272.21635882	Eh
Nuclear Repulsion	3828.46518819	Eh
Electronic Energy	-6100.68154701	Eh
One Electron Energy	-10736.17785506	Eh
Two Electron Energy	4635.49630805	Eh
Potential Energy	-4536.78133687	Eh
Kinetic Energy	2264.56497805	Eh
Virial Ratio	2.00337874
Dispersion correction	-0.029535497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.10291	-11.13152	-0.02861
y	-14.82870	11.99358	-2.83512
z	1.61835	1.30137	2.91972
μ [Debye]			10.34467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21635882	Eh
Final Single Point Energy	-2272.24589431
CPCM Dielectric	-0.05910389	Eh
Nuclear Repulsion	3828.46518819	Eh
Dispersion correction	-0.029535497	Eh

Report data

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