iodosulfuron_CONF147_octanol

Title:	iodosulfuron_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428318
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_CONF147_octanol
I	4.910046	0.832170	0.264087
S	-0.189190	-0.779570	-1.737691
O	0.502780	-0.263964	-2.896374
O	-0.848030	-2.069650	-1.798561
O	-0.516338	-3.443397	1.318811
O	-1.695201	-1.558843	1.071974
O	-0.069109	2.105682	-1.085608
O	-5.523202	-0.930866	-0.288661
N	-1.395375	0.274522	-1.297685
N	-2.210231	2.250991	-0.385956
N	-4.211866	2.689497	0.609722
N	-3.838120	0.593109	-0.380942
N	-5.890831	1.043666	0.666937
C	0.944905	-0.785798	-0.368009
C	0.665085	-1.514727	0.787252
C	2.151411	-0.125029	-0.533730
C	1.630834	-1.568252	1.781859
C	3.090008	-0.177474	0.486376
C	2.835722	-0.895853	1.643168
C	-0.655009	-2.163578	1.050740
C	-1.145107	1.571924	-0.943868
C	-3.462746	1.819284	-0.044196
C	-5.421118	2.249805	0.948988
C	-5.059028	0.258680	0.000154
C	-1.697336	-4.174858	1.662681
C	-6.287220	3.173596	1.727609
C	-4.696648	-1.841359	-1.015379
H	2.357945	0.413525	-1.447080
H	-2.316407	-0.118215	-1.060469
H	1.445131	-2.125878	2.690098
H	3.562944	-0.946922	2.441517
H	-1.999046	3.203411	-0.114845
H	-1.368254	-5.189448	1.866500
H	-2.407712	-4.186327	0.836012
H	-5.960754	3.182628	2.770168
H	-6.203275	4.193403	1.355894
H	-7.326718	2.856988	1.702180
H	-4.419503	-1.440830	-1.990597
H	-3.802157	-2.101718	-0.450250
H	-5.299419	-2.733963	-1.157095
H	-2.176751	-3.763027	2.550483

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	2.093163
S2	C14	1.778269
S2	N9	1.661204
S2	O4	1.449856
S2	O3	1.444721
O5	C25	1.431097
O5	C20	1.314925
O6	C20	1.203393
O7	C21	1.209446
O8	C27	1.428394
O8	C24	1.309157
N9	C21	1.367872
N9	H29	1.028987
N10	C21	1.380901
N10	C22	1.368198
N10	H32	1.012524
N11	C23	1.330684
N11	C22	1.321386
N12	C22	1.325824
N12	C24	1.322004
N13	C23	1.324747
N13	C24	1.323895
C14	C15	1.394369
C14	C16	1.385545
C15	C20	1.494350
C15	C17	1.387364
C16	C18	1.387203
C16	H28	1.080234
C17	C19	1.386763
C17	H30	1.081818
C18	C19	1.385243
C19	H31	1.081120
C23	C26	1.486531
C25	H34	1.090022
C25	H41	1.089787
C25	H33	1.085924
C26	H35	1.092516
C26	H36	1.088680
C26	H37	1.086942
C27	H38	1.090084
C27	H39	1.089620
C27	H40	1.086351

Solvation input


CPCM Dielectric	-0.04062972Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
I	1.9800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.19191944	Eh
Nuclear Repulsion	3115.53179444	Eh
Electronic Energy	-5078.72371388	Eh
One Electron Energy	-8998.25057847	Eh
Two Electron Energy	3919.52686459	Eh
Potential Energy	-3736.25929505	Eh
Kinetic Energy	1773.06737561	Eh
Virial Ratio	2.10722917
Dispersion correction	-0.024216364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-390.22295	389.65924	-0.56371
y	-66.39114	65.53907	-0.85207
z	-9.29385	11.95188	2.65803
μ [Debye]			7.23807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19191944	Eh
Final Single Point Energy	-1963.2161358
CPCM Dielectric	-0.04062972	Eh
Nuclear Repulsion	3115.53179444	Eh
Dispersion correction	-0.024216364	Eh

Report data

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