sulfosulfuron_CONF220_gas

Title:	sulfosulfuron_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425814
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_CONF220_gas
S	-0.235449	-1.451407	1.275403
S	-1.403868	1.826045	0.272310
O	0.594822	-1.791837	0.129636
O	0.217948	-0.446759	2.223615
O	-1.144409	2.214824	1.633470
O	-2.100966	2.718127	-0.622858
O	-0.757860	0.583428	-2.304172
O	3.838274	1.495318	1.873606
O	5.793496	-0.929912	-1.571181
N	-3.481432	0.061349	-0.338113
N	-2.724857	-1.916242	0.373998
N	0.067766	1.402573	-0.350283
N	1.462875	0.414446	-1.924272
N	2.634425	0.980905	0.002281
N	3.624287	-0.252660	-1.748277
C	-2.244377	0.281161	0.224307
C	-1.827928	-0.965360	0.638911
C	-3.732019	-1.293655	-0.213722
C	-0.621775	-2.957292	2.166116
C	-4.375717	0.901531	-0.941664
C	-4.943072	-1.821706	-0.694136
C	-1.463731	-2.717097	3.402824
C	-5.542267	0.392659	-1.407995
C	-5.839079	-0.984542	-1.284413
C	0.181609	0.788147	-1.577931
C	2.617421	0.381388	-1.176259
C	3.769757	0.920567	0.689547
C	4.751135	-0.300389	-1.055411
C	4.896784	0.279343	0.198980
C	2.682054	2.140513	2.395501
C	5.642647	-1.560489	-2.832582
H	-1.098045	-3.633532	1.457757
H	0.364124	-3.359617	2.412832
H	-4.098338	1.937701	-1.025403
H	-5.116801	-2.881727	-0.582711
H	-0.985577	-2.014155	4.081392
H	-1.600895	-3.658730	3.933073
H	-2.451345	-2.338235	3.146312
H	-6.240505	1.064350	-1.884468
H	-6.775239	-1.367114	-1.665801
H	1.515338	-0.094554	-2.793708
H	5.819868	0.231508	0.755353
H	2.359598	2.966682	1.759895
H	2.981371	2.535675	3.362341
H	1.855637	1.443980	2.531000
H	6.602389	-2.024503	-3.044513
H	5.403705	-0.843650	-3.618570
H	4.865248	-2.324583	-2.812217
H	0.905210	1.459832	0.246165

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	1.791733
S1	C17	1.782513
S1	O3	1.455343
S1	O4	1.453958
S2	C16	1.759382
S2	N12	1.653075
S2	O6	1.443288
S2	O5	1.439175
O7	C25	1.204964
O8	C30	1.423199
O8	C27	1.317964
O9	C31	1.418279
O9	C28	1.322435
N10	C18	1.383583
N10	C16	1.376568
N10	C20	1.367452
N11	C17	1.333731
N11	C18	1.321894
N12	C25	1.377534
N12	H49	1.029729
N13	C25	1.378857
N13	C26	1.376079
N13	H41	1.008837
N14	C27	1.328516
N14	C26	1.322371
N15	C28	1.323680
N15	C26	1.320227
C16	C17	1.378093
C18	C21	1.405804
C19	C22	1.515266
C19	H33	1.093038
C19	H32	1.088993
C20	C23	1.355454
C20	H34	1.075918
C21	C24	1.360918
C21	H35	1.079927
C22	H37	1.089335
C22	H38	1.088447
C22	H36	1.087756
C23	C24	1.414232
C23	H39	1.079691
C24	H40	1.080839
C27	C29	1.386367
C28	C29	1.389532
C29	H42	1.078853
C30	H43	1.091113
C30	H45	1.089258
C30	H44	1.086519
C31	H47	1.090288
C31	H48	1.090231
C31	H46	1.086889

Total SCF energy

	Value	Units
Total Energy	-2272.18274971	Eh
Nuclear Repulsion	3879.34304540	Eh
Electronic Energy	-6151.52579511	Eh
One Electron Energy	-10836.60493269	Eh
Two Electron Energy	4685.07913758	Eh
Potential Energy	-4536.82483103	Eh
Kinetic Energy	2264.64208132	Eh
Virial Ratio	2.00332974
Dispersion correction	-0.031507491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03365	-4.77968	-0.74603
y	-11.76157	10.29823	-1.46335
z	5.67098	-5.81823	-0.14725
μ [Debye]			4.19176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18274971	Eh
Final Single Point Energy	-2272.2142572
Nuclear Repulsion	3879.3430454	Eh
Dispersion correction	-0.031507491	Eh

Report data

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