iodosulfuron_CONF169_gas

Title:	iodosulfuron_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428335
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_CONF169_gas
I	4.774695	0.925867	0.800196
S	-0.016415	-0.552200	-1.929273
O	0.716373	0.248945	-2.873881
O	-0.572140	-1.834343	-2.298523
O	-0.288048	-3.876649	0.487361
O	-1.625730	-2.084848	0.471372
O	-0.158524	2.185660	-0.743756
O	-6.542658	2.339990	1.503786
N	-1.316963	0.316139	-1.348576
N	-2.354985	2.086846	-0.247312
N	-3.824271	0.305727	-0.497149
N	-4.443626	2.268126	0.638857
N	-5.958327	0.464951	0.460649
C	1.017394	-0.790350	-0.493521
C	0.740159	-1.791631	0.435839
C	2.163981	-0.017748	-0.404581
C	1.655167	-2.012213	1.456202
C	3.046339	-0.242942	0.640877
C	2.801101	-1.240883	1.569070
C	-0.532507	-2.577864	0.440332
C	-1.183685	1.557761	-0.791483
C	-3.579678	1.520567	-0.039514
C	-5.029369	-0.187569	-0.205450
C	-5.610587	1.689622	0.848982
C	-1.420195	-4.739898	0.510117
C	-5.314452	-1.570470	-0.677775
C	-6.252614	3.646769	1.976680
H	2.358177	0.741451	-1.148266
H	-2.206815	-0.182444	-1.214253
H	1.474097	-2.792273	2.183255
H	3.491822	-1.426465	2.379633
H	-2.236145	3.007952	0.148296
H	-2.054194	-4.550021	1.376452
H	-1.022972	-5.749393	0.562320
H	-5.337524	-1.593579	-1.768292
H	-4.513119	-2.238716	-0.362662
H	-6.267974	-1.922568	-0.295985
H	-7.156381	3.983759	2.476420
H	-5.423715	3.643055	2.684923
H	-6.010672	4.327618	1.160495
H	-2.013913	-4.628056	-0.397014

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	2.092537
S2	C14	1.785178
S2	N9	1.668127
S2	O4	1.445360
S2	O3	1.439130
O5	C25	1.423894
O5	C20	1.322427
O6	C20	1.199652
O7	C21	1.203117
O8	C27	1.419657
O8	C24	1.311680
N9	C21	1.367385
N9	H29	1.028817
N10	C21	1.395707
N10	C22	1.365183
N10	H32	1.009487
N11	C23	1.334425
N11	C22	1.321019
N12	C22	1.328698
N12	C24	1.319325
N13	C24	1.330994
N13	C23	1.316219
C14	C15	1.393963
C14	C16	1.385455
C15	C20	1.495948
C15	C17	1.388177
C16	C18	1.386452
C16	H28	1.080353
C17	C19	1.385949
C17	H30	1.081613
C18	C19	1.384764
C19	H31	1.080994
C23	C26	1.488885
C25	H33	1.090204
C25	H41	1.089907
C25	H34	1.086090
C26	H35	1.091006
C26	H36	1.089947
C26	H37	1.085790
C27	H39	1.090273
C27	H40	1.090068
C27	H38	1.086323

Total SCF energy

	Value	Units
Total Energy	-1963.16335114	Eh
Nuclear Repulsion	3066.99605720	Eh
Electronic Energy	-5030.15940835	Eh
One Electron Energy	-8900.86144116	Eh
Two Electron Energy	3870.70203282	Eh
Potential Energy	-3736.27947053	Eh
Kinetic Energy	1773.11611939	Eh
Virial Ratio	2.10718262
Dispersion correction	-0.022633268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-384.56743	383.63506	-0.93237
y	-71.63535	71.14162	-0.49373
z	-45.88364	47.83710	1.95346
μ [Debye]			5.64318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16335114	Eh
Final Single Point Energy	-1963.18598441
Nuclear Repulsion	3066.9960572	Eh
Dispersion correction	-0.022633268	Eh

Report data

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