iodosulfuron_CONF150_gas

Title:	iodosulfuron_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428353
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14IN5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
iodosulfuron_CONF150_gas
I	4.902123	0.892010	0.252136
S	-0.221414	-0.700458	-1.688825
O	0.443942	-0.100793	-2.815587
O	-0.879325	-1.983913	-1.800159
O	-0.362148	-3.582877	1.320898
O	-1.608063	-1.746690	1.051040
O	-0.094645	2.159156	-0.839350
O	-5.622618	-0.837934	-0.257892
N	-1.413109	0.325643	-1.134883
N	-2.261990	2.296375	-0.232181
N	-4.325708	2.805855	0.575710
N	-3.910106	0.656371	-0.283771
N	-6.038996	1.190725	0.560532
C	0.954330	-0.783599	-0.347602
C	0.750587	-1.621352	0.748061
C	2.134207	-0.074400	-0.503914
C	1.772765	-1.746179	1.679497
C	3.124598	-0.193600	0.459083
C	2.953068	-1.032430	1.547257
C	-0.547058	-2.307148	1.025647
C	-1.165183	1.616351	-0.755124
C	-3.542372	1.893750	0.024230
C	-5.567476	2.398518	0.824182
C	-5.167297	0.360417	0.009069
C	-1.521476	-4.338304	1.656236
C	-6.485478	3.378699	1.471070
C	-4.740835	-1.794298	-0.835838
H	2.269807	0.556771	-1.369884
H	-2.323275	-0.083399	-0.904166
H	1.647873	-2.399967	2.531791
H	3.727939	-1.139457	2.293339
H	-2.059767	3.247595	0.039883
H	-2.228894	-4.361519	0.827774
H	-2.020907	-3.936811	2.537970
H	-6.369496	4.365104	1.026080
H	-7.518341	3.051650	1.394744
H	-6.230519	3.472231	2.528313
H	-5.335759	-2.693421	-0.968602
H	-4.367771	-1.465960	-1.806719
H	-3.895347	-2.007893	-0.182306
H	-1.171042	-5.345342	1.861506

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
I1	C18	2.093077
S2	C14	1.785543
S2	N9	1.667295
S2	O4	1.446547
S2	O3	1.439406
O5	C25	1.423785
O5	C20	1.322441
O6	C20	1.200204
O7	C21	1.203239
O8	C27	1.423445
O8	C24	1.309439
N9	C21	1.368068
N9	H29	1.024182
N10	C21	1.392439
N10	C22	1.366467
N10	H32	1.009818
N11	C23	1.330282
N11	C22	1.322755
N12	C22	1.327102
N12	C24	1.324339
N13	C24	1.324153
N13	C23	1.323105
C14	C15	1.394209
C14	C16	1.385463
C15	C20	1.493738
C15	C17	1.388525
C16	C18	1.386523
C16	H28	1.080124
C17	C19	1.385655
C17	H30	1.081407
C18	C19	1.384623
C19	H31	1.080980
C23	C26	1.490620
C25	H34	1.089992
C25	H33	1.089646
C25	H41	1.085848
C26	H37	1.091565
C26	H35	1.088330
C26	H36	1.086091
C27	H39	1.090684
C27	H40	1.089760
C27	H38	1.086270

Total SCF energy

	Value	Units
Total Energy	-1963.16370491	Eh
Nuclear Repulsion	3095.43415229	Eh
Electronic Energy	-5058.59785721	Eh
One Electron Energy	-8957.36441918	Eh
Two Electron Energy	3898.76656197	Eh
Potential Energy	-3736.27528130	Eh
Kinetic Energy	1773.11157639	Eh
Virial Ratio	2.10718566
Dispersion correction	-0.023613717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-390.37634	389.88349	-0.49284
y	-68.80758	67.97861	-0.82897
z	-7.78521	9.62466	1.83945
μ [Debye]			5.27914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16370491	Eh
Final Single Point Energy	-1963.18731863
Nuclear Repulsion	3095.43415229	Eh
Dispersion correction	-0.023613717	Eh

Report data

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