iodosulfuron_CONF157_gas

Title:	iodosulfuron_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428347
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_CONF157_gas
I	4.696463	0.879923	1.088103
S	-0.025665	-0.225569	-1.931443
O	0.723935	0.692975	-2.747076
O	-0.577543	-1.443677	-2.479789
O	-0.330661	-3.855318	-0.008212
O	-1.668840	-2.077293	0.211874
O	-0.183443	2.334624	-0.400231
O	-6.595487	2.204852	1.769348
N	-1.334183	0.561687	-1.259486
N	-2.383796	2.169941	0.058902
N	-3.842713	0.427704	-0.420640
N	-4.484346	2.239544	0.932259
N	-5.987211	0.463827	0.526332
C	0.983995	-0.659542	-0.524673
C	0.695672	-1.783427	0.247639
C	2.122146	0.098626	-0.303002
C	1.592611	-2.143219	1.244247
C	2.983550	-0.266431	0.720276
C	2.728375	-1.388215	1.491249
C	-0.575149	-2.562536	0.123287
C	-1.207139	1.718466	-0.540666
C	-3.608713	1.579819	0.181868
C	-5.048040	-0.101615	-0.202341
C	-5.651338	1.636872	1.057643
C	-1.462764	-4.713587	-0.104186
C	-5.321024	-1.420909	-0.836163
C	-6.323545	3.457341	2.380006
H	2.325190	0.956240	-0.927796
H	-2.221347	0.045218	-1.189799
H	1.403588	-3.019754	1.849164
H	3.404867	-1.684141	2.280799
H	-2.272053	3.033830	0.568853
H	-2.086361	-4.656665	0.788334
H	-1.065260	-5.718966	-0.208330
H	-5.335150	-1.315540	-1.921974
H	-4.518827	-2.118100	-0.594759
H	-6.275874	-1.819158	-0.506729
H	-6.090165	4.224020	1.640838
H	-7.232659	3.727351	2.909742
H	-5.495470	3.390352	3.085967
H	-2.067637	-4.468412	-0.976989

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	2.093680
S2	C14	1.785146
S2	N9	1.668388
S2	O4	1.445351
S2	O3	1.439055
O5	C25	1.423901
O5	C20	1.322252
O6	C20	1.199778
O7	C21	1.203049
O8	C27	1.419713
O8	C24	1.311695
N9	C21	1.367838
N9	H29	1.028910
N10	C21	1.395648
N10	C22	1.365206
N10	H32	1.009376
N11	C23	1.334409
N11	C22	1.321038
N12	C22	1.328554
N12	C24	1.319396
N13	C24	1.330841
N13	C23	1.316332
C14	C15	1.393813
C14	C16	1.385404
C15	C20	1.495814
C15	C17	1.388228
C16	C18	1.386500
C16	H28	1.080322
C17	C19	1.386002
C17	H30	1.081651
C18	C19	1.384887
C19	H31	1.081019
C23	C26	1.488888
C25	H33	1.090278
C25	H41	1.089847
C25	H34	1.086113
C26	H35	1.091003
C26	H36	1.089895
C26	H37	1.085757
C27	H38	1.090244
C27	H40	1.090219
C27	H39	1.086284

Total SCF energy

	Value	Units
Total Energy	-1963.16354879	Eh
Nuclear Repulsion	3067.59306687	Eh
Electronic Energy	-5030.75661565	Eh
One Electron Energy	-8902.04773844	Eh
Two Electron Energy	3871.29112279	Eh
Potential Energy	-3736.27772766	Eh
Kinetic Energy	1773.11417887	Eh
Virial Ratio	2.10718394
Dispersion correction	-0.022668272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-382.08603	381.12599	-0.96004
y	-65.17559	64.42716	-0.74843
z	-63.02630	64.88087	1.85458
μ [Debye]			5.63872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16354879	Eh
Final Single Point Energy	-1963.18621706
Nuclear Repulsion	3067.59306687	Eh
Dispersion correction	-0.022668272	Eh

Report data

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