iodosulfuron_CONF136_gas

Title:	iodosulfuron_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428364
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_CONF136_gas
I	4.916447	0.865977	0.217887
S	-0.207237	-0.754797	-1.703198
O	0.448695	-0.158015	-2.836790
O	-0.865456	-2.038989	-1.804910
O	-0.318926	-3.648480	1.270833
O	-1.572450	-1.809904	1.054809
O	-0.079647	2.111116	-0.878705
O	-5.603950	-0.881753	-0.239029
N	-1.395874	0.271353	-1.141470
N	-2.245407	2.254904	-0.267494
N	-4.312581	2.780048	0.520801
N	-3.892526	0.613157	-0.291670
N	-6.024986	1.164082	0.532495
C	0.977288	-0.833105	-0.369904
C	0.781629	-1.672709	0.725320
C	2.152319	-0.116603	-0.529842
C	1.807026	-1.792625	1.653600
C	3.145582	-0.229806	0.430925
C	2.982343	-1.071190	1.518632
C	-0.510981	-2.367737	1.004458
C	-1.149269	1.568280	-0.782736
C	-3.526610	1.856794	-0.008276
C	-5.555278	2.377727	0.771950
C	-5.150675	0.322564	0.003095
C	-1.472562	-4.415479	1.599524
C	-6.477364	3.369895	1.394088
C	-4.719220	-1.850060	-0.791966
H	2.281429	0.516288	-1.395610
H	-2.305004	-0.136594	-0.905349
H	1.688529	-2.447976	2.505611
H	3.760039	-1.173494	2.262412
H	-2.044925	3.211495	-0.013606
H	-1.116329	-5.425165	1.780580
H	-2.186222	-4.424118	0.776083
H	-7.512209	3.057971	1.286311
H	-6.254328	3.453993	2.459453
H	-6.333326	4.356098	0.957524
H	-5.312235	-2.753205	-0.904485
H	-4.344689	-1.544447	-1.769695
H	-3.874833	-2.046529	-0.131805
H	-1.966568	-4.034679	2.493402

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	2.093344
S2	C14	1.785190
S2	N9	1.667747
S2	O4	1.446633
S2	O3	1.439245
O5	C25	1.423798
O5	C20	1.322174
O6	C20	1.200179
O7	C21	1.203317
O8	C27	1.423413
O8	C24	1.309375
N9	C21	1.368036
N9	H29	1.024056
N10	C21	1.392281
N10	C22	1.366443
N10	H32	1.009811
N11	C23	1.330125
N11	C22	1.322902
N12	C22	1.326966
N12	C24	1.324488
N13	C24	1.323947
N13	C23	1.323215
C14	C15	1.393820
C14	C16	1.385515
C15	C20	1.493929
C15	C17	1.388352
C16	C18	1.386528
C16	H28	1.080173
C17	C19	1.385660
C17	H30	1.081411
C18	C19	1.384803
C19	H31	1.080965
C23	C26	1.490535
C25	H41	1.089986
C25	H34	1.089697
C25	H33	1.085886
C26	H36	1.091705
C26	H37	1.088086
C26	H35	1.086194
C27	H39	1.090700
C27	H40	1.089680
C27	H38	1.086277

Total SCF energy

	Value	Units
Total Energy	-1963.16370043	Eh
Nuclear Repulsion	3094.18242817	Eh
Electronic Energy	-5057.34612860	Eh
One Electron Energy	-8954.85265141	Eh
Two Electron Energy	3897.50652281	Eh
Potential Energy	-3736.27548142	Eh
Kinetic Energy	1773.11178098	Eh
Virial Ratio	2.10718553
Dispersion correction	-0.023603479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-389.93295	389.45129	-0.48166
y	-69.99412	69.16666	-0.82745
z	-7.22518	9.04798	1.82280
μ [Debye]			5.23343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16370043	Eh
Final Single Point Energy	-1963.18730391
Nuclear Repulsion	3094.18242817	Eh
Dispersion correction	-0.023603479	Eh

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