sulfosulfuron_CONF234_gas

Title:	sulfosulfuron_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425805
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_CONF234_gas
S	-0.570000	-2.300423	1.278539
S	-0.941198	-0.433035	-1.838294
O	0.638329	-1.626567	0.823274
O	-0.800709	-2.511395	2.691778
O	-1.644081	0.234394	-2.906488
O	-0.308969	-1.711757	-2.063855
O	-1.072294	2.249124	-0.659847
O	5.227785	3.118505	1.684831
O	4.416379	-0.822895	-0.627706
N	-3.273628	0.035121	-0.396380
N	-3.041600	-1.250929	1.419869
N	0.282744	0.531625	-1.275846
N	1.111706	2.348771	-0.094630
N	3.167276	2.735021	0.786785
N	2.761019	0.735582	-0.398529
C	-2.046081	-0.583755	-0.489111
C	-1.955134	-1.350135	0.661152
C	-3.841701	-0.411866	0.783036
C	-0.710607	-3.876072	0.434017
C	-3.903325	0.950055	-1.193113
C	-5.114355	0.051003	1.159763
C	-1.933522	-4.660110	0.868241
C	-5.129768	1.398537	-0.828973
C	-5.752532	0.945542	0.356684
C	0.022591	1.739413	-0.683615
C	2.403911	1.906727	0.098094
C	4.412977	2.336638	0.999290
C	4.010413	0.343168	-0.168280
C	4.910895	1.124455	0.538570
C	4.722856	4.344184	2.188557
C	3.478895	-1.673138	-1.277968
H	-0.693692	-3.665919	-0.634609
H	0.216401	-4.396598	0.688360
H	-3.385092	1.277894	-2.075947
H	-5.537228	-0.317059	2.082809
H	-1.918168	-4.859734	1.936992
H	-1.954905	-5.613919	0.343054
H	-2.858271	-4.134515	0.634716
H	-5.619175	2.121477	-1.464349
H	-6.730208	1.320454	0.624860
H	0.904563	3.238618	0.333592
H	5.924551	0.806579	0.727264
H	5.549006	4.802825	2.725402
H	3.887601	4.187100	2.871299
H	4.397141	5.008319	1.387368
H	3.090986	-1.223762	-2.193359
H	2.647450	-1.930644	-0.623097
H	4.032281	-2.572656	-1.533337
H	1.197723	0.098229	-1.094901

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	1.793225
S1	C17	1.789640
S1	O3	1.456505
S1	O4	1.447405
S2	C16	1.750365
S2	N12	1.656789
S2	O6	1.444203
S2	O5	1.442409
O7	C25	1.207950
O8	C30	1.418091
O8	C27	1.321058
O9	C31	1.422895
O9	C28	1.317415
N10	C18	1.383303
N10	C16	1.377853
N10	C20	1.366896
N11	C17	1.328872
N11	C18	1.322779
N12	C25	1.370098
N12	H49	1.028474
N13	C25	1.379997
N13	C26	1.379253
N13	H41	1.009014
N14	C27	1.325005
N14	C26	1.320262
N15	C28	1.329657
N15	C26	1.321265
C16	C17	1.385177
C18	C21	1.405638
C19	C22	1.516175
C19	H33	1.093152
C19	H32	1.089225
C20	C23	1.355690
C20	H34	1.074914
C21	C24	1.361031
C21	H35	1.079956
C22	H37	1.089050
C22	H38	1.089011
C22	H36	1.087343
C23	C24	1.413797
C23	H39	1.079752
C24	H40	1.080892
C27	C29	1.389091
C28	C29	1.385970
C29	H42	1.078957
C30	H45	1.090445
C30	H44	1.090166
C30	H43	1.086774
C31	H46	1.091033
C31	H47	1.089250
C31	H48	1.086546

Total SCF energy

	Value	Units
Total Energy	-2272.18526717	Eh
Nuclear Repulsion	3816.04085016	Eh
Electronic Energy	-6088.22611733	Eh
One Electron Energy	-10709.48344389	Eh
Two Electron Energy	4621.25732656	Eh
Potential Energy	-4536.82031173	Eh
Kinetic Energy	2264.63504456	Eh
Virial Ratio	2.00333397
Dispersion correction	-0.030253755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.28227	-3.66471	-0.38244
y	-5.12253	5.76366	0.64112
z	4.01594	-4.17999	-0.16406
μ [Debye]			1.94279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18526717	Eh
Final Single Point Energy	-2272.21552092
Nuclear Repulsion	3816.04085016	Eh
Dispersion correction	-0.030253755	Eh

Report data

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