sulfosulfuron_CONF229_gas

Title:	sulfosulfuron_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425810
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_CONF229_gas
S	-0.626381	-2.435233	1.264995
S	-0.913398	-0.449085	-1.784023
O	0.603350	-1.768551	0.859605
O	-0.887221	-2.700122	2.664078
O	-1.595558	0.244149	-2.849211
O	-0.276494	-1.721398	-2.029778
O	-1.067426	2.214172	-0.572666
O	5.279334	3.264860	1.573562
O	4.454546	-0.796718	-0.515635
N	-3.263646	0.005295	-0.368780
N	-3.080607	-1.343091	1.407948
N	0.299894	0.501544	-1.172180
N	1.113144	2.337204	-0.004596
N	3.190893	2.799993	0.783009
N	2.777404	0.737937	-0.288845
C	-2.044470	-0.630240	-0.462112
C	-1.983645	-1.434843	0.663525
C	-3.856718	-0.469725	0.787148
C	-0.785545	-3.971540	0.353894
C	-3.867294	0.953519	-1.146508
C	-5.126813	0.003260	1.160133
C	-2.055176	-4.724263	0.701322
C	-5.091294	1.411546	-0.785763
C	-5.737933	0.933889	0.377076
C	0.031074	1.712175	-0.589900
C	2.418496	1.926197	0.163262
C	4.451983	2.435052	0.963003
C	4.043314	0.380911	-0.092862
C	4.955356	1.211295	0.539699
C	4.774597	4.509949	2.028490
C	3.509928	-1.691905	-1.092900
H	-0.711673	-3.722839	-0.703903
H	0.108571	-4.536167	0.630945
H	-3.332381	1.298257	-2.012776
H	-5.569279	-0.385718	2.065169
H	-2.101614	-4.956342	1.762821
H	-2.082759	-5.660614	0.145745
H	-2.947946	-4.158677	0.438291
H	-5.559837	2.160908	-1.406028
H	-6.712626	1.317635	0.643803
H	0.900225	3.236540	0.400047
H	5.982474	0.922218	0.700001
H	3.973259	4.380408	2.756458
H	4.401941	5.120979	1.205935
H	5.615141	5.011752	2.500393
H	3.083951	-1.292388	-2.014585
H	2.704880	-1.931700	-0.399619
H	4.070361	-2.593341	-1.325113
H	1.211561	0.067362	-0.980237

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	1.793231
S1	C17	1.790171
S1	O3	1.456381
S1	O4	1.447631
S2	C16	1.749168
S2	N12	1.658350
S2	O6	1.443891
S2	O5	1.442408
O7	C25	1.207891
O8	C30	1.418438
O8	C27	1.321315
O9	C31	1.423692
O9	C28	1.317064
N10	C18	1.383310
N10	C16	1.378044
N10	C20	1.366887
N11	C17	1.328875
N11	C18	1.323068
N12	C25	1.370015
N12	H49	1.027858
N13	C25	1.379898
N13	C26	1.378785
N13	H41	1.008898
N14	C27	1.325114
N14	C26	1.320683
N15	C28	1.329814
N15	C26	1.321052
C16	C17	1.384971
C18	C21	1.405693
C19	C22	1.516331
C19	H33	1.093163
C19	H32	1.089148
C20	C23	1.355766
C20	H34	1.074894
C21	C24	1.361145
C21	H35	1.079894
C22	H37	1.089119
C22	H38	1.089087
C22	H36	1.087565
C23	C24	1.413681
C23	H39	1.079724
C24	H40	1.080940
C27	C29	1.389299
C28	C29	1.386179
C29	H42	1.078997
C30	H43	1.090349
C30	H44	1.090333
C30	H45	1.086744
C31	H46	1.091134
C31	H47	1.089148
C31	H48	1.086552

Total SCF energy

	Value	Units
Total Energy	-2272.18546796	Eh
Nuclear Repulsion	3806.14746723	Eh
Electronic Energy	-6078.33293518	Eh
One Electron Energy	-10689.67336193	Eh
Two Electron Energy	4611.34042675	Eh
Potential Energy	-4536.81339474	Eh
Kinetic Energy	2264.62792678	Eh
Virial Ratio	2.00333721
Dispersion correction	-0.030049022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.13957	-3.50738	-0.36781
y	-4.65576	5.40915	0.75340
z	3.35552	-3.57000	-0.21448
μ [Debye]			2.19963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18546796	Eh
Final Single Point Energy	-2272.21551698
Nuclear Repulsion	3806.14746723	Eh
Dispersion correction	-0.030049022	Eh

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