iodosulfuron_CONF134_water

Title:	iodosulfuron_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428297
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_CONF134_water
I	5.083691	0.673307	0.052142
S	-0.227611	-0.662950	-1.571341
O	0.333602	0.009568	-2.722261
O	-0.870943	-1.953963	-1.728293
O	-0.295909	-3.710997	0.967059
O	-1.409870	-1.800431	1.309798
O	-0.107761	2.142082	-0.670232
O	-5.590204	-0.905833	-0.095703
N	-1.403725	0.294908	-0.898086
N	-2.280449	2.283680	-0.072713
N	-4.426548	2.834616	0.450545
N	-3.894626	0.612742	-0.102152
N	-6.115074	1.197411	0.398619
C	1.042282	-0.824373	-0.343107
C	0.885807	-1.721164	0.712475
C	2.231177	-0.143654	-0.547941
C	1.956955	-1.925821	1.568569
C	3.282680	-0.356205	0.332153
C	3.151390	-1.243610	1.388000
C	-0.409992	-2.402110	1.011640
C	-1.186310	1.600689	-0.559416
C	-3.579842	1.885292	0.092790
C	-5.689938	2.439078	0.585971
C	-5.174705	0.326874	0.067077
C	-1.466594	-4.479594	1.273104
C	-6.695576	3.473978	0.937045
C	-4.635176	-1.931846	-0.378868
H	2.341507	0.526858	-1.387490
H	-2.312850	-0.126945	-0.670888
H	1.867236	-2.615730	2.396611
H	3.967221	-1.420648	2.074518
H	-2.099856	3.257434	0.136872
H	-2.272674	-4.258714	0.573614
H	-1.804111	-4.296405	2.291996
H	-6.277493	4.217920	1.612216
H	-7.001708	3.995767	0.026274
H	-7.582599	3.031934	1.382772
H	-3.905154	-2.021790	0.424963
H	-5.207547	-2.851847	-0.449213
H	-4.126459	-1.756688	-1.327596
H	-1.173044	-5.519061	1.168244

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	2.093309
S2	C14	1.774047
S2	N9	1.659521
S2	O4	1.450939
S2	O3	1.446325
O5	C25	1.433495
O5	C20	1.314605
O6	C20	1.204438
O7	C21	1.211881
O8	C27	1.430022
O8	C24	1.310993
N9	C21	1.366393
N9	H29	1.027661
N10	C21	1.378585
N10	C22	1.369133
N10	H32	1.012293
N11	C23	1.330769
N11	C22	1.321407
N12	C22	1.325321
N12	C24	1.322483
N13	C23	1.325737
N13	C24	1.323650
C14	C15	1.393905
C14	C16	1.385210
C15	C20	1.494082
C15	C17	1.386412
C16	C18	1.387589
C16	H28	1.080093
C17	C19	1.387333
C17	H30	1.081516
C18	C19	1.385474
C19	H31	1.080847
C23	C26	1.485119
C25	H33	1.089880
C25	H34	1.088860
C25	H41	1.085200
C26	H36	1.093382
C26	H35	1.088163
C26	H37	1.086685
C27	H40	1.090669
C27	H38	1.089572
C27	H39	1.085799

Solvation input


CPCM Dielectric	-0.04934170Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
I	1.9800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.19232642	Eh
Nuclear Repulsion	3088.42195400	Eh
Electronic Energy	-5051.61428042	Eh
One Electron Energy	-8944.12106376	Eh
Two Electron Energy	3892.50678333	Eh
Potential Energy	-3736.24071873	Eh
Kinetic Energy	1773.04839231	Eh
Virial Ratio	2.10724125
Dispersion correction	-0.023784883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-399.44334	399.05610	-0.38724
y	-59.01716	57.79478	-1.22238
z	2.57270	-0.12476	2.44793
μ [Debye]			7.02408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19232642	Eh
Final Single Point Energy	-1963.21611131
CPCM Dielectric	-0.0493417	Eh
Nuclear Repulsion	3088.421954	Eh
Dispersion correction	-0.023784883	Eh

Report data

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