sulfosulfuron_CONF226_water

Title:	sulfosulfuron_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425722
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_CONF226_water
S	-0.242675	-1.436263	1.122826
S	-1.492261	1.844899	0.243167
O	0.591449	-1.752184	-0.037142
O	0.218045	-0.404567	2.049042
O	-1.269434	2.203554	1.626635
O	-2.198372	2.764697	-0.622456
O	-0.733812	0.866238	-2.407630
O	3.689030	1.539551	1.990463
O	5.517654	-1.306550	-1.189469
N	-3.554039	0.071387	-0.368547
N	-2.721433	-1.916007	0.229480
N	0.008881	1.518531	-0.363176
N	1.468211	0.654652	-1.951307
N	2.576383	1.138731	0.030902
N	3.500608	-0.306989	-1.588313
C	-2.288853	0.293022	0.138621
C	-1.836887	-0.961454	0.497094
C	-3.770510	-1.289789	-0.291030
C	-0.563390	-2.931204	2.043705
C	-4.508254	0.916914	-0.866783
C	-4.985923	-1.831135	-0.735779
C	0.736892	-3.425893	2.654751
C	-5.683053	0.397429	-1.299902
C	-5.933129	-0.991416	-1.239196
C	0.185581	1.007494	-1.627706
C	2.560692	0.488993	-1.118940
C	3.624675	0.927315	0.820721
C	4.543909	-0.504310	-0.793680
C	4.665451	0.089601	0.456798
C	2.681490	2.489452	2.336247
C	5.425788	-1.931212	-2.468712
H	-1.303254	-2.686112	2.806116
H	-0.991278	-3.659428	1.357138
H	-4.292154	1.970134	-0.888897
H	-5.133549	-2.899051	-0.665980
H	0.522920	-4.339127	3.206925
H	1.161609	-2.707739	3.353384
H	1.479917	-3.665393	1.896112
H	-6.428605	1.073715	-1.690750
H	-6.877630	-1.381966	-1.590104
H	1.547193	0.198049	-2.852030
H	5.519198	-0.079231	1.096370
H	2.641818	3.310520	1.620649
H	2.968290	2.879420	3.308875
H	1.698171	2.026717	2.416554
H	4.543843	-2.566024	-2.545104
H	6.317142	-2.546036	-2.557580
H	5.415428	-1.198419	-3.274852
H	0.835619	1.613054	0.248153

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	1.784860
S1	C17	1.777216
S1	O3	1.463248
S1	O4	1.461005
S2	C16	1.747516
S2	N12	1.651543
S2	O6	1.447040
S2	O5	1.446468
O7	C25	1.213886
O8	C30	1.427240
O8	C27	1.321844
O9	C31	1.426571
O9	C28	1.322277
N10	C16	1.380955
N10	C18	1.380460
N10	C20	1.368825
N11	C17	1.328612
N11	C18	1.328022
N12	C25	1.375288
N12	H49	1.032547
N13	C26	1.383399
N13	C25	1.369071
N13	H41	1.012930
N14	C27	1.329446
N14	C26	1.320811
N15	C28	1.326218
N15	C26	1.318082
C16	C17	1.380756
C18	C21	1.402885
C19	C22	1.519483
C19	H32	1.090293
C19	H33	1.088473
C20	C23	1.355585
C20	H34	1.075389
C21	C24	1.362261
C21	H35	1.080329
C22	H38	1.088568
C22	H36	1.088428
C22	H37	1.088218
C23	C24	1.412485
C23	H39	1.079802
C24	H40	1.080624
C27	C29	1.384709
C28	C29	1.389675
C29	H42	1.080019
C30	H43	1.089866
C30	H45	1.089720
C30	H44	1.086432
C31	H48	1.089474
C31	H46	1.089334
C31	H47	1.086470

Solvation input


CPCM Dielectric	-0.05823674Eh
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	-2272.21434489	Eh
Nuclear Repulsion	3883.63687446	Eh
Electronic Energy	-6155.85121934	Eh
One Electron Energy	-10847.50412532	Eh
Two Electron Energy	4691.65290598	Eh
Potential Energy	-4536.74408847	Eh
Kinetic Energy	2264.52974358	Eh
Virial Ratio	2.00339346
Dispersion correction	-0.031239257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.05702	-10.15733	-1.10031
y	-13.33751	11.16006	-2.17745
z	4.96983	-5.02653	-0.05670
μ [Debye]			6.20280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21434489	Eh
Final Single Point Energy	-2272.24558414
CPCM Dielectric	-0.05823674	Eh
Nuclear Repulsion	3883.63687446	Eh
Dispersion correction	-0.031239257	Eh

Report data

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