sulfosulfuron_CONF243_water

Title:	sulfosulfuron_CONF243_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425705
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_CONF243_water
S	-0.971952	-1.227419	2.310373
S	-1.432544	1.785372	0.219639
O	0.063540	-0.200744	2.296798
O	-1.655461	-1.523996	3.563976
O	-1.164603	2.267769	1.555440
O	-2.071825	2.671581	-0.728711
O	-0.872065	0.382048	-2.241035
O	3.950847	1.646266	1.576168
O	5.667963	-1.271908	-1.598886
N	-3.511890	0.044362	-0.426025
N	-3.190340	-1.690276	0.946034
N	0.033265	1.299981	-0.379643
N	1.348519	0.153847	-1.922921
N	2.634899	0.924735	-0.149454
N	3.502441	-0.557183	-1.769237
C	-2.369033	0.309112	0.305714
C	-2.225165	-0.793855	1.126015
C	-3.973150	-1.184053	0.003022
C	-0.300053	-2.739386	1.638416
C	-4.148299	0.729986	-1.425530
C	-5.131469	-1.736860	-0.563987
C	0.375748	-2.536622	0.299151
C	-5.264261	0.196715	-1.980595
C	-5.772493	-1.048443	-1.548513
C	0.108808	0.602755	-1.556330
C	2.546590	0.179768	-1.236199
C	3.805391	0.920411	0.481488
C	4.663793	-0.550798	-1.129060
C	4.886293	0.182477	0.030013
C	2.854118	2.436532	2.033766
C	5.472116	-2.048000	-2.779268
H	0.404602	-3.080802	2.401533
H	-1.118260	-3.457419	1.591649
H	-3.738009	1.674314	-1.733006
H	-5.476203	-2.695317	-0.203929
H	1.230434	-1.868259	0.376067
H	-0.311579	-2.155949	-0.456171
H	0.741395	-3.500614	-0.051245
H	-5.757402	0.748237	-2.767099
H	-6.665752	-1.451166	-2.004296
H	1.350519	-0.400840	-2.770169
H	5.836976	0.178933	0.542687
H	2.540208	3.162801	1.284190
H	3.219503	2.964808	2.909977
H	2.005070	1.817217	2.321839
H	5.235606	-1.422057	-3.639094
H	4.687798	-2.792616	-2.646916
H	6.417217	-2.554050	-2.955954
H	0.883014	1.412673	0.191148

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	1.785782
S1	C17	1.777983
S1	O4	1.458308
S1	O3	1.458249
S2	C16	1.750361
S2	N12	1.656303
S2	O6	1.446864
S2	O5	1.445290
O7	C25	1.216406
O8	C30	1.427141
O8	C27	1.321494
O9	C31	1.426175
O9	C28	1.322533
N10	C16	1.382627
N10	C18	1.380524
N10	C20	1.368980
N11	C17	1.329484
N11	C18	1.326018
N12	C25	1.369826
N12	H49	1.029842
N13	C26	1.381171
N13	C25	1.368499
N13	H41	1.012675
N14	C27	1.329721
N14	C26	1.320526
N15	C28	1.326124
N15	C26	1.319423
C16	C17	1.382074
C18	C21	1.403139
C19	C22	1.513754
C19	H32	1.093367
C19	H33	1.089597
C20	C23	1.355672
C20	H34	1.074539
C21	C24	1.361661
C21	H35	1.080335
C22	H37	1.089881
C22	H38	1.088924
C22	H36	1.087710
C23	C24	1.412591
C23	H39	1.079793
C24	H40	1.080664
C27	C29	1.384459
C28	C29	1.389478
C29	H42	1.080114
C30	H43	1.089895
C30	H45	1.089688
C30	H44	1.086429
C31	H47	1.089553
C31	H46	1.089515
C31	H48	1.086518

Solvation input


CPCM Dielectric	-0.06337904Eh
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	-2272.21824662	Eh
Nuclear Repulsion	3851.52887049	Eh
Electronic Energy	-6123.74711710	Eh
One Electron Energy	-10780.84725541	Eh
Two Electron Energy	4657.10013831	Eh
Potential Energy	-4536.75091056	Eh
Kinetic Energy	2264.53266395	Eh
Virial Ratio	2.00339389
Dispersion correction	-0.032077645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.53279	-11.63821	0.89458
y	-12.01713	9.64785	-2.36928
z	-7.76818	4.23391	-3.53427
μ [Debye]			11.05165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21824662	Eh
Final Single Point Energy	-2272.25032426
CPCM Dielectric	-0.06337904	Eh
Nuclear Repulsion	3851.52887049	Eh
Dispersion correction	-0.032077645	Eh

Report data

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