iodosulfuron_CONF172_octanol

Title:	iodosulfuron_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428309
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_octanol
I	4.866294	0.879843	0.590838
S	-0.011700	-0.708392	-1.924173
O	0.706726	-0.006205	-2.962843
O	-0.572560	-2.019016	-2.188056
O	-0.350934	-3.764768	0.679285
O	-1.631909	-1.931218	0.673464
O	-0.113762	2.067518	-0.917316
O	-6.456196	2.260279	1.475560
N	-1.307541	0.203656	-1.428912
N	-2.298925	2.010137	-0.354581
N	-3.790970	0.247651	-0.606672
N	-4.372266	2.193769	0.570774
N	-5.910192	0.414254	0.370605
C	1.041078	-0.829780	-0.496879
C	0.734848	-1.716175	0.534659
C	2.214486	-0.093366	-0.498359
C	1.640572	-1.849665	1.577025
C	3.092156	-0.231585	0.566700
C	2.811409	-1.106604	1.603524
C	-0.556843	-2.466771	0.614977
C	-1.160228	1.460090	-0.911645
C	-3.527620	1.451768	-0.131477
C	-4.999468	-0.239437	-0.320839
C	-5.541512	1.624550	0.786638
C	-1.502502	-4.602464	0.816009
C	-5.308883	-1.599510	-0.832308
C	-6.153087	3.553116	1.997833
H	2.440966	0.569333	-1.321093
H	-2.220409	-0.264461	-1.295880
H	1.433305	-2.528473	2.393614
H	3.492443	-1.225227	2.434864
H	-2.168497	2.937489	0.030109
H	-2.184694	-4.475161	-0.024375
H	-2.030556	-4.402014	1.748076
H	-4.498838	-2.286475	-0.585745
H	-6.242776	-1.975198	-0.423472
H	-5.387544	-1.576551	-1.920938
H	-5.309545	3.517838	2.686879
H	-5.940972	4.266926	1.202344
H	-7.043480	3.867090	2.535352
H	-1.127931	-5.621717	0.824509

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	2.093662
S2	C14	1.777708
S2	N9	1.660217
S2	O4	1.449805
S2	O3	1.445004
O5	C25	1.430572
O5	C20	1.315800
O6	C20	1.202499
O7	C21	1.209997
O8	C27	1.426910
O8	C24	1.309737
N9	C21	1.366709
N9	H29	1.034485
N10	C21	1.381848
N10	C22	1.367934
N10	H32	1.012413
N11	C23	1.333950
N11	C22	1.321008
N12	C22	1.325575
N12	C24	1.318235
N13	C24	1.331850
N13	C23	1.317128
C14	C15	1.394110
C14	C16	1.385350
C15	C20	1.496099
C15	C17	1.387329
C16	C18	1.386997
C16	H28	1.080442
C17	C19	1.386976
C17	H30	1.081923
C18	C19	1.385453
C19	H31	1.081205
C23	C26	1.485644
C25	H33	1.089879
C25	H34	1.089849
C25	H41	1.085934
C26	H37	1.091710
C26	H35	1.090361
C26	H36	1.086483
C27	H38	1.089767
C27	H39	1.089642
C27	H40	1.086419

Solvation input


CPCM Dielectric	-0.04186899Eh
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	-1963.19245463	Eh
Nuclear Repulsion	3077.49527289	Eh
Electronic Energy	-5040.68772751	Eh
One Electron Energy	-8922.66446862	Eh
Two Electron Energy	3881.97674111	Eh
Potential Energy	-3736.26384782	Eh
Kinetic Energy	1773.07139319	Eh
Virial Ratio	2.10722696
Dispersion correction	-0.022940457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-388.84266	387.82647	-1.01619
y	-70.52517	70.13812	-0.38705
z	-33.54507	36.43728	2.89221
μ [Debye]			7.85384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19245463	Eh
Final Single Point Energy	-1963.21539508
CPCM Dielectric	-0.04186899	Eh
Nuclear Repulsion	3077.49527289	Eh
Dispersion correction	-0.022940457	Eh

Report data

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