iodosulfuron_CONF167_gas

Title:	iodosulfuron_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428337
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_CONF167_gas
I	4.741144	0.920833	0.913285
S	-0.021846	-0.436845	-1.931254
O	0.716001	0.410092	-2.831007
O	-0.577498	-1.697693	-2.367533
O	-0.299843	-3.888072	0.308240
O	-1.634749	-2.095637	0.381914
O	-0.167946	2.242987	-0.615586
O	-6.571306	2.308626	1.582224
N	-1.323487	0.403859	-1.313865
N	-2.365691	2.118781	-0.131825
N	-3.830185	0.346224	-0.459337
N	-4.462966	2.266938	0.738730
N	-5.972298	0.468539	0.486029
C	1.005597	-0.748720	-0.505456
C	0.730143	-1.802904	0.364006
C	2.146044	0.025287	-0.365942
C	1.642759	-2.076903	1.373471
C	3.023744	-0.251860	0.671154
C	2.781702	-1.304304	1.537995
C	-0.542287	-2.588299	0.325003
C	-1.192275	1.617333	-0.696944
C	-3.591519	1.544232	0.043534
C	-5.036600	-0.159046	-0.194629
C	-5.631259	1.680579	0.917160
C	-1.433624	-4.749557	0.301643
C	-5.316300	-1.525399	-0.715736
C	-6.291975	3.605639	2.087744
H	2.339144	0.826765	-1.064143
H	-2.211087	-0.103607	-1.199547
H	1.464134	-2.899124	2.053108
H	3.470723	-1.533130	2.338893
H	-2.250096	3.023337	0.301053
H	-2.055841	-4.572340	-0.575268
H	-2.039174	-4.622111	1.199257
H	-4.513263	-2.202288	-0.424497
H	-6.269151	-1.893233	-0.347316
H	-5.339446	-1.509735	-1.806430
H	-7.198850	3.922996	2.594557
H	-5.463217	3.591893	2.795889
H	-6.055428	4.307609	1.287947
H	-1.038289	-5.760490	0.268501

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	2.093633
S2	C14	1.784882
S2	N9	1.667999
S2	O4	1.445277
S2	O3	1.439193
O5	C25	1.423959
O5	C20	1.322297
O6	C20	1.199762
O7	C21	1.203043
O8	C27	1.419795
O8	C24	1.311656
N9	C21	1.367599
N9	H29	1.028797
N10	C21	1.395605
N10	C22	1.365105
N10	H32	1.009439
N11	C23	1.334468
N11	C22	1.321009
N12	C22	1.328541
N12	C24	1.319304
N13	C24	1.330873
N13	C23	1.316316
C14	C15	1.393967
C14	C16	1.385341
C15	C20	1.495809
C15	C17	1.388151
C16	C18	1.386628
C16	H28	1.080342
C17	C19	1.386062
C17	H30	1.081601
C18	C19	1.384787
C19	H31	1.080994
C23	C26	1.488860
C25	H34	1.090250
C25	H33	1.089740
C25	H41	1.085990
C26	H37	1.091052
C26	H35	1.089893
C26	H36	1.085799
C27	H39	1.090183
C27	H40	1.090134
C27	H38	1.086277

Total SCF energy

	Value	Units
Total Energy	-1963.16333957	Eh
Nuclear Repulsion	3066.38035898	Eh
Electronic Energy	-5029.54369855	Eh
One Electron Energy	-8899.62751492	Eh
Two Electron Energy	3870.08381637	Eh
Potential Energy	-3736.27937218	Eh
Kinetic Energy	1773.11603261	Eh
Virial Ratio	2.10718267
Dispersion correction	-0.022627079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-383.41081	382.46947	-0.94133
y	-70.09374	69.50712	-0.58662
z	-52.62455	54.54064	1.91609
μ [Debye]			5.62744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16333957	Eh
Final Single Point Energy	-1963.18596665
Nuclear Repulsion	3066.38035898	Eh
Dispersion correction	-0.022627079	Eh

Report data

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