iodosulfuron_CONF172_water

Title:	iodosulfuron_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428295
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_CONF172_water
I	4.561884	-0.731969	-1.907468
S	0.465929	1.424767	1.440105
O	0.127575	1.153068	2.824640
O	1.288478	2.568217	1.113006
O	-0.092011	-2.181447	3.118065
O	-1.505798	-1.218878	1.675129
O	-0.154824	1.758564	-1.420790
O	-6.805117	0.420326	-1.374355
N	-1.002146	1.561803	0.677671
N	-2.383327	1.482202	-1.189039
N	-3.573583	1.097192	0.769100
N	-4.595231	0.962829	-1.341971
N	-5.830608	0.497206	0.616855
C	1.223507	-0.029240	0.755658
C	0.814317	-1.297406	1.165226
C	2.292853	0.146104	-0.107267
C	1.510311	-2.398599	0.689466
C	2.956377	-0.974026	-0.586219
C	2.572205	-2.244558	-0.189534
C	-0.394203	-1.535479	2.012216
C	-1.106145	1.611805	-0.684212
C	-3.553340	1.171145	-0.549118
C	-4.736006	0.730800	1.312446
C	-5.701546	0.641293	-0.701639
C	-1.177149	-2.534702	3.983811
C	-4.765568	0.589459	2.789363
C	-6.785968	0.524165	-2.798596
H	2.607189	1.138971	-0.393346
H	-1.858396	1.321946	1.207367
H	1.218189	-3.396282	0.987600
H	3.087295	-3.122954	-0.551707
H	-2.438104	1.526416	-2.198754
H	-0.723985	-3.012720	4.846215
H	-1.856794	-3.231835	3.496070
H	-3.959332	-0.068595	3.114921
H	-4.594749	1.559754	3.258037
H	-5.715917	0.194651	3.135549
H	-7.797740	0.296949	-3.120607
H	-6.521957	1.529955	-3.121822
H	-6.096941	-0.193886	-3.240772
H	-1.727390	-1.651716	4.306449

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	1.776662
S2	N9	1.659918
S2	O3	1.450945
S2	O4	1.446049
O5	C25	1.432421
O5	C20	1.315863
O6	C20	1.203955
O7	C21	1.212063
O8	C27	1.428150
O8	C24	1.311199
N9	C21	1.366763
N9	H29	1.035023
N10	C21	1.379435
N10	C22	1.369374
N10	H32	1.012166
N11	C23	1.334427
N11	C22	1.320446
N12	C22	1.325726
N12	C24	1.318083
N13	C24	1.332608
N13	C23	1.317789
C14	C15	1.394069
C14	C16	1.385239
C15	C20	1.494855
C15	C17	1.386860
C16	C18	1.387210
C16	H28	1.080015
C17	C19	1.387079
C17	H30	1.081476
C18	C19	1.385351
C19	H31	1.080771
C23	C26	1.483959
C25	H41	1.089277
C25	H34	1.088946
C25	H33	1.085173
C26	H36	1.091012
C26	H35	1.090431
C26	H37	1.085763
C27	H40	1.088979
C27	H39	1.088940
C27	H38	1.085818

Solvation input


CPCM Dielectric	-0.05025841Eh
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	-1963.19149282	Eh
Nuclear Repulsion	3083.81934978	Eh
Electronic Energy	-5047.01084260	Eh
One Electron Energy	-8935.43380471	Eh
Two Electron Energy	3888.42296211	Eh
Potential Energy	-3736.25897724	Eh
Kinetic Energy	1773.06748443	Eh
Virial Ratio	2.10722886
Dispersion correction	-0.023211891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-365.65939	364.08929	-1.57010
y	46.08976	-48.90016	-2.81040
z	148.20598	-148.90958	-0.70360
μ [Debye]			8.37584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19149282	Eh
Final Single Point Energy	-1963.21470471
CPCM Dielectric	-0.05025841	Eh
Nuclear Repulsion	3083.81934978	Eh
Dispersion correction	-0.023211891	Eh

Report data

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