sulfosulfuron_CONF237_water

Title:	sulfosulfuron_CONF237_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425711
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_CONF237_water
S	-0.883433	1.013639	2.368108
S	-1.057393	-1.761434	0.013036
O	0.411976	0.566730	1.862857
O	-1.061633	2.425877	2.681910
O	-1.663597	-2.695862	-0.909816
O	-0.637809	-2.226476	1.318353
O	-0.734832	-0.177479	-2.423098
O	4.259292	-1.237095	1.221815
O	5.773595	1.739981	-2.000291
N	-3.272694	-0.161188	-0.541454
N	-3.124466	1.467564	0.985460
N	0.316271	-1.126556	-0.653370
N	1.459004	0.262251	-2.119857
N	2.845283	-0.502645	-0.418968
N	3.609596	1.002030	-2.067959
C	-2.141820	-0.407290	0.212547
C	-2.106496	0.628145	1.130352
C	-3.836447	0.989805	-0.028521
C	-1.330185	0.034855	3.793121
C	-3.823626	-0.802344	-1.617263
C	-5.011598	1.507762	-0.592719
C	-2.678022	0.405217	4.373612
C	-4.958095	-0.303306	-2.167560
C	-5.568930	0.862102	-1.654604
C	0.279540	-0.342723	-1.773407
C	2.691604	0.245718	-1.496577
C	4.048644	-0.498272	0.146810
C	4.802698	1.001266	-1.488760
C	5.096410	0.254159	-0.354651
C	3.187327	-2.021643	1.745188
C	5.503886	2.539340	-3.149802
H	-1.282585	-1.008071	3.482647
H	-0.518058	0.213740	4.503186
H	-3.337451	-1.687660	-1.984622
H	-5.436239	2.406461	-0.169200
H	-2.847642	-0.206430	5.258329
H	-3.493560	0.207732	3.679761
H	-2.717093	1.448424	4.679711
H	-5.386109	-0.819829	-3.013774
H	-6.473226	1.239021	-2.110884
H	1.403499	0.840731	-2.948863
H	6.073489	0.261392	0.105638
H	2.373167	-1.394492	2.106913
H	3.609109	-2.571374	2.582020
H	2.807236	-2.729841	1.008934
H	6.432477	3.059378	-3.368470
H	4.721677	3.272790	-2.956193
H	5.224423	1.930129	-4.008671
H	1.192590	-1.153896	-0.108303

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	1.785572
S1	C17	1.782282
S1	O3	1.460510
S1	O4	1.457616
S2	C16	1.746280
S2	N12	1.653517
S2	O6	1.447815
S2	O5	1.446477
O7	C25	1.215876
O8	C30	1.427776
O8	C27	1.321313
O9	C31	1.425866
O9	C28	1.322877
N10	C16	1.381289
N10	C18	1.380472
N10	C20	1.368200
N11	C18	1.327904
N11	C17	1.327359
N12	C25	1.367562
N12	H49	1.032366
N13	C26	1.381323
N13	C25	1.370094
N13	H41	1.012408
N14	C27	1.329737
N14	C26	1.320949
N15	C28	1.326260
N15	C26	1.319543
C16	C17	1.384102
C18	C21	1.402704
C19	C22	1.513540
C19	H33	1.093500
C19	H32	1.089199
C20	C23	1.356055
C20	H34	1.074757
C21	C24	1.362019
C21	H35	1.080439
C22	H36	1.088856
C22	H37	1.088821
C22	H38	1.087890
C23	C24	1.412239
C23	H39	1.079847
C24	H40	1.080745
C27	C29	1.383990
C28	C29	1.389474
C29	H42	1.080093
C30	H45	1.089992
C30	H43	1.089504
C30	H44	1.086458
C31	H47	1.089626
C31	H48	1.089446
C31	H46	1.086525

Solvation input


CPCM Dielectric	-0.05824420Eh
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	-2272.21824621	Eh
Nuclear Repulsion	3804.81407285	Eh
Electronic Energy	-6077.03231906	Eh
One Electron Energy	-10688.55258166	Eh
Two Electron Energy	4611.52026261	Eh
Potential Energy	-4536.74938256	Eh
Kinetic Energy	2264.53113635	Eh
Virial Ratio	2.00339457
Dispersion correction	-0.029931948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.46338	-3.22821	-0.76483
y	2.52843	-2.94768	-0.41925
z	5.94196	-6.89529	-0.95333
μ [Debye]			3.28431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21824621	Eh
Final Single Point Energy	-2272.24817815
CPCM Dielectric	-0.0582442	Eh
Nuclear Repulsion	3804.81407285	Eh
Dispersion correction	-0.029931948	Eh

Report data

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