iodosulfuron_CONF169_water

Title:	iodosulfuron_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428296
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_water
I	4.913204	0.787656	0.597746
S	0.022313	-0.645297	-1.978575
O	0.774963	0.049866	-2.999186
O	-0.536379	-1.954593	-2.260330
O	-0.524637	-3.622063	0.668505
O	-1.691191	-1.712902	0.644951
O	-0.093764	2.097764	-0.907779
O	-6.388665	2.071707	1.607750
N	-1.288703	0.271629	-1.536094
N	-2.280301	2.007216	-0.351405
N	-3.771547	0.261282	-0.709142
N	-4.324336	2.096070	0.649617
N	-5.844321	0.308720	0.376554
C	1.036325	-0.774992	-0.524512
C	0.680049	-1.636331	0.512221
C	2.239036	-0.087944	-0.516944
C	1.566770	-1.799606	1.565931
C	3.097389	-0.252717	0.560403
C	2.768637	-1.107953	1.599390
C	-0.649250	-2.314194	0.593951
C	-1.143156	1.491784	-0.937465
C	-3.499620	1.420193	-0.138125
C	-4.952849	-0.275726	-0.398267
C	-5.480216	1.497184	0.856760
C	-1.728228	-4.383607	0.821681
C	-5.253491	-1.607975	-0.978689
C	-6.104835	3.341152	2.197086
H	2.504732	0.557762	-1.340837
H	-2.201123	-0.202980	-1.420756
H	1.320591	-2.459744	2.386415
H	3.434288	-1.249753	2.438944
H	-2.145513	2.904821	0.096704
H	-1.423123	-5.424888	0.810336
H	-2.418231	-4.199383	-0.000824
H	-4.436219	-2.298200	-0.767684
H	-6.180328	-2.016001	-0.586994
H	-5.333944	-1.530148	-2.064019
H	-5.250699	3.285304	2.870306
H	-5.922892	4.101275	1.438888
H	-6.992852	3.604015	2.763942
H	-2.217896	-4.157654	1.767821

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	2.093073
S2	C14	1.777453
S2	N9	1.659911
S2	O4	1.451130
S2	O3	1.446161
O5	C25	1.432496
O5	C20	1.315906
O6	C20	1.204074
O7	C21	1.212154
O8	C27	1.428064
O8	C24	1.311237
N9	C21	1.366865
N9	H29	1.034924
N10	C21	1.379215
N10	C22	1.369972
N10	H32	1.012257
N11	C23	1.334352
N11	C22	1.320257
N12	C22	1.325709
N12	C24	1.318192
N13	C24	1.332523
N13	C23	1.317819
C14	C15	1.394149
C14	C16	1.385138
C15	C20	1.494394
C15	C17	1.386808
C16	C18	1.387298
C16	H28	1.079968
C17	C19	1.387079
C17	H30	1.081471
C18	C19	1.385280
C19	H31	1.080763
C23	C26	1.483969
C25	H34	1.089292
C25	H41	1.089041
C25	H33	1.085119
C26	H37	1.091087
C26	H35	1.090352
C26	H36	1.085789
C27	H38	1.088987
C27	H39	1.088924
C27	H40	1.085816

Solvation input


CPCM Dielectric	-0.05022135Eh
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	-1963.19112633	Eh
Nuclear Repulsion	3091.44118909	Eh
Electronic Energy	-5054.63231542	Eh
One Electron Energy	-8950.66321512	Eh
Two Electron Energy	3896.03089970	Eh
Potential Energy	-3736.25995911	Eh
Kinetic Energy	1773.06883277	Eh
Virial Ratio	2.10722781
Dispersion correction	-0.023421408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-392.01330	390.87834	-1.13496
y	-64.23053	63.74682	-0.48371
z	-34.37362	37.50797	3.13435
μ [Debye]			8.56185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19112633	Eh
Final Single Point Energy	-1963.21454774
CPCM Dielectric	-0.05022135	Eh
Nuclear Repulsion	3091.44118909	Eh
Dispersion correction	-0.023421408	Eh

Report data

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