iodosulfuron_CONF176_octanol

Title:	iodosulfuron_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428305
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_CONF176_octanol
I	4.844996	0.958921	0.527262
S	-0.004552	-0.897266	-1.869493
O	0.693110	-0.269471	-2.967893
O	-0.563713	-2.225565	-2.027039
O	-0.257814	-3.806664	0.830405
O	-1.574802	-1.998132	0.843885
O	-0.120076	1.972886	-1.162568
O	-6.448239	2.415712	1.235949
N	-1.295316	0.043226	-1.417154
N	-2.294176	1.956170	-0.557510
N	-3.751557	0.147307	-0.518213
N	-4.366319	2.244157	0.340949
N	-5.866721	0.425066	0.443385
C	1.065438	-0.910964	-0.452349
C	0.780530	-1.737315	0.632869
C	2.220201	-0.147319	-0.502389
C	1.687956	-1.783328	1.680582
C	3.101415	-0.199048	0.567586
C	2.840731	-1.012095	1.658469
C	-0.492118	-2.514571	0.759431
C	-1.155589	1.356148	-1.060407
C	-3.510491	1.416574	-0.241920
C	-4.947159	-0.312245	-0.144727
C	-5.522325	1.694188	0.654751
C	-1.388871	-4.668191	0.994475
C	-5.230691	-1.742931	-0.427104
C	-6.173190	3.785176	1.529370
H	2.431284	0.467508	-1.365192
H	-2.194526	-0.419114	-1.198267
H	1.497557	-2.415956	2.537229
H	3.523921	-1.061590	2.494876
H	-2.174640	2.930186	-0.308502
H	-2.087053	-4.563100	0.164122
H	-1.905371	-4.471123	1.933647
H	-6.162614	-2.061445	0.031621
H	-5.297912	-1.901373	-1.505061
H	-4.412583	-2.365758	-0.064549
H	-5.979311	4.357741	0.622796
H	-7.069224	4.166127	2.011284
H	-5.327269	3.885912	2.208775
H	-0.991709	-5.678843	1.005180

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	2.093464
S2	C14	1.775771
S2	N9	1.659882
S2	O4	1.449779
S2	O3	1.444763
O5	C25	1.431236
O5	C20	1.315082
O6	C20	1.202517
O7	C21	1.209582
O8	C27	1.427298
O8	C24	1.309849
N9	C21	1.367683
N9	H29	1.034528
N10	C21	1.381779
N10	C22	1.367546
N10	H32	1.012423
N11	C23	1.334220
N11	C22	1.321170
N12	C22	1.325546
N12	C24	1.318062
N13	C24	1.331899
N13	C23	1.317231
C14	C15	1.393459
C14	C16	1.385329
C15	C20	1.496589
C15	C17	1.386810
C16	C18	1.387105
C16	H28	1.080276
C17	C19	1.387148
C17	H30	1.081811
C18	C19	1.385290
C19	H31	1.081099
C23	C26	1.485594
C25	H33	1.089949
C25	H34	1.089795
C25	H41	1.085942
C26	H36	1.091611
C26	H37	1.090257
C26	H35	1.086444
C27	H40	1.089643
C27	H38	1.089631
C27	H39	1.086389

Solvation input


CPCM Dielectric	-0.04192687Eh
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	-1963.19287549	Eh
Nuclear Repulsion	3075.15453884	Eh
Electronic Energy	-5038.34741433	Eh
One Electron Energy	-8917.94042211	Eh
Two Electron Energy	3879.59300778	Eh
Potential Energy	-3736.26664837	Eh
Kinetic Energy	1773.07377288	Eh
Virial Ratio	2.10722571
Dispersion correction	-0.022959568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-385.77035	384.80272	-0.96763
y	-77.29805	77.13789	-0.16016
z	-29.33244	32.14921	2.81677
μ [Debye]			7.58127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19287549	Eh
Final Single Point Energy	-1963.21583506
CPCM Dielectric	-0.04192687	Eh
Nuclear Repulsion	3075.15453884	Eh
Dispersion correction	-0.022959568	Eh

Report data

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